Molecule Type | heteromolecule |
Residue Name (RNME) | F1VS |
Formula | C17H17ClN3O |
IUPAC InChI Key | HDBXAVYYGFJNFM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H18ClN3O/c1-11(2)14-8-12-5-7-21(16(12)9-15(14)18)17(22)20-13-4-3-6-19-10-13/h3-4,6,8-11H,5,7H2,1-2H3,(H,20,22) |
IUPAC Name | 6-chloro-5-propan-2-yl-N-pyridin-3-yl-2,3-dihydroindole-1-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(N1CCc2c1cc(Cl)c(c2)C(C)C)Nc1cccnc1 |
Number of atoms | 39 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1164164 |
ChEMBL ID | 43633 |
Visibility | Public |
Molecule Tags |
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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 | 2:48:05 (hh:mm:ss) |
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