Molecule Type | heteromolecule |
Residue Name (RNME) | IYLC |
Formula | C16H13F3N2S |
IUPAC InChI Key | ZWUKPPDGTIPFOW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H14F3N2S/c1-2-8-22-15-12(10-20)13(16(17,18)19)9-14(21-15)11-6-4-3-5-7-11/h3-7,9,12H,2,8H2,1H3 |
IUPAC Name | |
Common Name | 6-Phenyl-2-(propylsulfanyl)-4-(trifluoromethyl)nicotinonitrile |
Canonical SMILES (Daylight) | N#C[C@@H]1C(=[N]=C(c2ccccc2)C=C1C(F)(F)F)SCCC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323281 |
ChemSpider ID | 1657076 |
ChEMBL ID | 1405865 |
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 | 1 day, 8:00:14 (hh:mm:ss) |
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