Mol-Instincts l Molecular Descriptors

MOLINSTINCTS Product Summary

Mol-Instincts is…

A database providing thermo-physico-chemical & transport properties and fundamental molecular information of pure compounds.

Download Compound List

Compounds Available:

More than 2.5 million compounds including:

Hydrocarbons, hetero-compounds (including atoms other than C and H), free radicals, and drug-like compounds
Compounds included in fuels such as gasoline, jet-fuel, diesel, and biodiesel
Compounds included in chemical processes such as thermal cracking, catalytic cracking, hydrocracking, desulfurization, isomerization,
catalytic reforming, combustion, gas-to-liquid (GTL), coal-to-liquid (CTL), and methanol-to-olefin/gasoline (MTO/MTG)

Limitation: The maximum number of carbon atoms currently up to 57 (mostly to 25). Pure compounds with C, H, N, O, and S atoms only.

Download Data & Information List

Property Data & Molecular Information Available:

More than 10 billion sets of data and information including:

Compound Identification information, e.g., 2D structure, formula, IUPAC name, and InChI
Thermo-physico-chemical and transport properties: 35 constant properties and 11 temperature dependent properties
20 sets of quantum information, more than 2,000 molecular descriptors, and 16 drug-related properties
Analytical data & information, e.g., optimized 3D structure, IR/VCD/NMR spectra (based on quantum calculations), vibrational frequencies, molecular orbitals.

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How Mol-Instincts Developed?

All the data and information were determined by…

The most advanced technology based on quantum chemistry, QSPR (Quantitative Structure–Property Relationships), and/or ANN (Artificial Neural Network) followed by 5+ years of professional verification with the corresponding experimental data available to date.

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How to access Mol-Instincts database…

Download and install Mol-Instincts Navigator software, which connects you to the Mol-Instincts database server online worldwide. Search all the compound list . Play with the 20 pre-determined demo compounds plus 10 compounds at your own choice (free). Then, choose a subscription plan fits for your purpose.

$Molecular Descriptor, molecular geometry, critical Volume, gibbs free energy, Free Radicals, Critical Compressibility Factor, Refractive Index, Ionization Potential$

HOME > MOL-Instincts FEATURES > Molecular Descriptors

Thousands of descriptors are available - these are the fundamental details required for use in pharmaceutical sciences, environmental protection policy, and health researches; and they are available in one place. There will be no need to calculate anything yourself, no need to learn or run any calculation software. You can now get the values as they are needed.

More than 2,000 molecular descriptors are classified into 24 categories. Important descriptors like constitutional/geometrical/3D-MoRSE/WHIM descriptors, GETAWAY descriptors such as atom-centered fragments, topological/connectivity/information/autocorrelation index, Moran/Geary autocorrelation, edge adjacency matrix, randic molecular profiles, quantum chemical descriptors such as reactivity index and net atomic charge are available in MOL-Instincts database. You only have to click a category of interest to get the values, which will make your QSAR (Quantitative Structure Activity Relationship) and/or QSPR (Quantitative Structure Property Relationship) model more reliable. Descriptor values can also be copied and pasted into other applications, such as a word-processing program or a spreadsheet.