Search the Properties of Chemical Compounds
Search using chemical name, 2D-structure, or properties after selecting the appropriate tab above.
Mol-Instincts currently includes compounds with C, H, N, O, S, F, Cl, Br, I, Si, P and As only.
- How to Access Mol-Instincts
It is available to access Mol-Instincts as follows:Web Search >
Web-based interface – no software to install but a few file exports functions are currently unavailableNote:
1. 20 sample compounds are available without sign up & Free trial process.
2. Free trials available. All the data and information are free of charge for 15 days through sending us the requirement document.
- 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 Real Time Predictor 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 Mol-Instincts IDStructure Searches >Exact Structure Search Sub-Structure SearchProperty Value Based Searches >By Number of Atoms By Values of 36 Distinct Properties
- Available Chemical Compounds
The number of currently available chemical compounds is more than 2.85+ million (constantly expanding). Compounds are categorized as follows:
Hydrocarbons 959,000+ compoundsAlkanes (Paraffins) Alkenes (Olefins) Alkynes Aromatics Cycloalkanes (Naphthenes/Cycloparaffins)Cycloalkenes (Cycloolefins) Cycloalkynes
Hetero compounds 1,570,000+ compoundsAlcohols 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 Chemicals1,312,000+ compounds
Combustion Engineering1,349,000+ compounds
Free Radicals384,000+ compounds
Soot Aromatics248,000+ compounds
Fuel CompoundsGasoline 105,000+ compounds Jet-fuel 171,000+ compounds Diesel 735,000+ compounds Bio-diesel 672,000+ compounds
Chemical, Petrochemical, Refinery, Oil & Gas ProcessesNaphtha 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 PropertiesAcentric 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 PropertiesActivity 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 DataIR (Infrared), NMR (Nuclear Magnetic Resonance), and VCD (Vibrational Circular Dichroism) spectrum peak
charts are available.
Fundamental Molecular InformationMolecular Geometry Optimized 3D Structure Bond Angle Bond Length Vibrational Frequency Molecular Descriptors Quantum Mechanical Information Molecular Orbitals e.g., HOMO & LUMO (Highest Occupied & Lowest Unoccupied Molecular Orbital)
- Brief Description on Technical Background
As of July, 2014, over 88 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 0.05% of the CAS registered chemicals, i.e., no data is available at all for the rest 99.95 % 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 mechanics, 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 mechanics, 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 0.05% 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.