Quick Guide

A Fundamental Chemical Database based on Quantum Chemistry & QSPR

Mol-Instincts is world's first fundamental chemical database based on quantum chemistry and QSPR (Quantitative Structure–Property Relationships), providing thermo-physico-chemical properties, drug-related properties, spectra data, and many other data and information of chemical compounds. All the data and information have been produced based on 41 patented technologies, which have proven to provide an extremely high level of accuracy. It is one of the largest and the most extensive chemical database containing millions of unique chemical compounds with more than 10 billion sets of data and information that have been unavailable in history of chemistry.

  • How to Access Mol-Instincts

    It is available to access Mol-Instincts as follows:

    Web Search :
    Web-based interface - No software installation required.

    Note :
    1. You can search any compound without sign up.
    2. 20 sample compounds are available without sign up.
  • Current Atom Limitation on Chemical Compounds

    • Currently, chemical substances including only C, H, N, O, S, F, Cl, Br, I, Si, P and As atoms are available.
    • For other compounds, why don't you try our ChemRTP which has no limitation on compounds.
  • Chemical Compound Search Options

    Chemical compounds can be searched by the following methods and the corresponding options:

    Text Searches :
    Formula | CAS | IUPAC Name | SMILES | InChI | InChIKey

    Structure Searches :
    Exact Structure Search | Substructure Search

  • Available Chemical Compounds

    The number of currently available chemical compounds is more than 4 million (constantly expanding). Compounds are categorized as follows:

    • Hydrocarbons 959,000+ compounds
      • Alkanes (Paraffins)
      • Alkenes (Olefins)
      • Alkynes
      • Aromatics
      • Cycloalkanes (Naphthenes/Cycloparaffins)
      • Cycloalkenes (Cycloolefins)
      • Cycloalkynes
    • Hetero compounds 1,570,000+ compounds
      • Alcohols
      • Aldehydes
      • Amides
      • Amines
      • Amino Acids
      • Carbolic Acids
      • Carboxylic Acids
      • Cyanides
      • Disulfides
      • Esters
      • Ethers
      • Furans
      • Heterocyclics
      • Imines
      • Ketones
      • Nitriles
      • Phenic Acids
      • Phenols
      • Piperidines
      • Pyrans
      • Pyridines
      • Pyrroles
      • Pyrrolidines
      • Thioethers
      • Thiols
      • Thiophenes
      • Thiopyrans
      • Fluoride
      • Chloride
      • Bromide
      • Iodide
      • Silane
      • Silinane
      • Silolane
      • Phosphane
      • Phosphonite
      • Phosphonate
      • Arsane
      • Arsanethione
      • Arisonic Acid
      • Drug-like Chemicals 1,312,000+ compounds
      • Combustion Engineering 1,349,000+ compounds
      • Free Radicals 384,000+ compounds
      • Soot Aromatics 248,000+ compounds
    • Fuel Compounds
      • Gasoline 105,000+ compounds
      • Jet-fuel 171,000+ compounds
      • Diesel 735,000+ compounds
      • Bio-diesel 672,000+ compounds
    • Chemical, Petrochemical, Refinery, Oil & Gas Processes
      • Naphtha 273,000+ compounds
      • Isomerization 231,000+ compounds
      • Thermal Cracking 491,000+ compounds
      • GTL (Gas-To-Liquid) or
      • Catalytic Cracking 798,000+ compounds
      • Fischer-Tropsch 858,000+ compounds
      • Catalytic Reforming 408,000+ compounds
      • MTO (Methanol-To-Olefin) or
      • Hydro Cracking 768,000+ compounds
      • MTG (Methanol-To-Gasoline) 689,000+ compounds
      • Desulfurization 1,012,000+ compounds
      • CTL (Coal-To-Liquid) 1,249,000+ compounds
  • Available Data and Information

    Compounds in Mol-Instincts contain the following physical & chemical, thermodynamic, thermochemical, thermophysical, physicochemical, and drug-related properties data tables. Spectra data and other fundamental information are available as well:

    • Thermo-Physico-Chemical, Thermodynamic, and Transport Properties
      • Acentric Factor
      • Entropy
      • Liquid Density
      • Surface Tension
      • Boiling Point
      • Flammability
      • Liquid Molar Volume
      • Thermal Conductivity
      • Compressibility Factor
      • Flash Point
      • Magnetic Susceptibility
      • Van Der Waals Area
      • Critical Pressure
      • Gibbs Free Energy
      • Parachor
      • Van Der Waals Volume
      • Critical Temperature
      • Heat Capacity
      • Polarizability
      • Vapor Pressure
      • Critical Volume
      • Heat of Formation
      • Radius of Gyration
      • Viscosity
      • Dipole Moment
      • Heat of Vaporization
      • Refractive Index
      • Electron Affinity
      • Ionization Energy
      • Second Virial Coefficient
      • Enthalpy
      • Ionization Potential
      • Solubility Parameter
    • Drug-related Properties
      • Activity Score for GPCR
      • Ligands Lipinski Alert Index
      • Activity Score for Ion Channel Modulators
      • LogP (Octanol-Water Partition Coefficient)
      • Activity Score for Kinase Inhibitors
      • LogS (Water Solubility)
      • Activity Score for Nuclear Receptor Ligands
      • Moriguchi Octanol-Water Partition Coefficient (logP)
      • Drug-likeness
      • Number of Acceptor Atoms for H-bonds
      • Ghose-Crippen Molar Refractivity
      • Number of Donor Atoms for H-bonds
      • Ghose-Crippen Octanol-Water Partition Coefficient (logP)
    • Spectra Data

            IR (Infrared), NMR (Nuclear Magnetic Resonance), and VCD (Vibrational Circular Dichroism) spectrum peak
            charts are available.

    • Fundamental Molecular Information
      • Molecular Geometry
      • Optimized 3D Structure
      • Bond Angle
      • Bond Length
      • Vibrational Frequency
      • Molecular Descriptors
      • Quantum Chemical Information
      • Molecular Orbitals e.g., HOMO & LUMO (Highest Occupied & Lowest Unoccupied Molecular Orbital)
  • Brief Description on Technical Background

    As of 2022, over 271 million chemical compounds have been registered in chemical abstracts service (CAS). Millions of unregistered hydrocarbon isomers exist in today’s chemical processes and fuels. There are tens of millions of compounds that are the candidates for the medical applications. Although the property data of those compounds are critical to almost all types of chemical and related industries, there have been less than 45,000 chemical compounds whose property data are partially available in history of chemistry. The “45,000” means lower than 0.02% of the CAS registered chemicals, i.e., no data is available at all for the rest 99.98 % of the compounds even if only CAS registered compounds are considered. This is because the property data have traditionally been determined by experimentation, which is time consuming, expensive, and frequently impossible to perform due to the impurity, toxicity, and instability of chemicals.

    Due to the limitation of experiments, many estimation methods have been developed for decades, but those are mostly based on empirical correlations such as group-contribution methods, yielding too low level of prediction accuracy. Mol-Instincts technologies combines quantum chemistry, fundamental scientific approaches, statistical thermodynamics, QSPR (Quantitative Structure-Property Relationships), and modern mathematical modeling approaches such as SVRC (Scaled Variable Reduced Coordinates), and ANN (Artificial Neural Network) with a proprietary over-fitting prevention algorithm. Since Mol-Instincts approach is based on the fundamental understanding of chemical compounds through quantum chemistry, the prediction quality is incomparable to that of existing estimation methods.

    Mol-Instincts is fundamentally different from the existing chemical compound databases. They are mostly based on the experimental data collected data from the literature, providing less than only 0.02% of the required data. Those products rely entirely on other’s publications and cannot produce the data themselves. Mol-Instincts is based on self-generating data, which is currently around 100 times larger than the existing databases. Most of the data are available nowhere else.

  • Accuracy Verification and Quality Inspection

    The property data produced by Mol-Instincts technologies have fully been verified with existing experimental data to date. To perform the verification, millions of experimental data were collected from every possible source, including journals, scientific books, and existing databases for more than 5 years.

    Examples are available under the “Accuracy” menu of Mol-Instincts website. When experimental data are unavailable, the predicted data were analyzed and inspected systematically using chemical analysis methods, e.g., similarity analysis, to confirm the quality of the predicted data.

Who’s with Mol-Instincts? |    as of June 2022

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