Molecule Type | heteromolecule |
Residue Name (RNME) | _I0E |
Formula | C9H9N |
IUPAC InChI Key | ZFRKQXVRDFCRJG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 |
IUPAC Name | 3-Methyl-1H-indole |
Common Name | Skatole |
Canonical SMILES (Daylight) | Cc1c[nH]c2c1cccc2 |
Number of atoms | 19 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 14 |
ChemSpider ID | 6480 |
ChEMBL ID | 1329793 |
Visibility | Public |
Molecule Tags | aromatic amine II ATB3.0 validation Gerber Mobley et al. Shivakumar et al. |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 10 days, 14:26:17 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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Status | Completed |
TI Solvent | SPC water |
Result | -27.1 +/- 0.6 kJ.mol-1 |
Experimental Solvent | water |
Experimental Value | -24.7 +/- NA kJ.mol-1 |
ATB Version | 3.0 |
Completion Date | 2018-10-12 |
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