Molecule Type | heteromolecule |
Residue Name (RNME) | EXU6 |
Formula | C19H14ClF3N3OS |
IUPAC InChI Key | YUAKGFDGJYFRRK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H15ClF3N3OS/c1-12-3-2-4-14(9-12)26-8-7-24-18(26)28-11-17(27)25-16-10-13(19(21,22)23)5-6-15(16)20/h2-10H,11H2,1H3,(H,25,27) |
IUPAC Name | N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1cc(ccc1Cl)C(F)(F)F)CSc1nccn1c1cccc(c1)C |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1713857 |
ChEMBL ID | 582496 |
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 | 3:32:04 (hh:mm:ss) |
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