| Molecule Type | heteromolecule |
| Residue Name (RNME) | 3SPY |
| Formula | C10H9F3N2O2S |
| IUPAC InChI Key | YTAYMZYJZWJIRV-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H9F3N2O2S/c11-10(12,13)6-2-1-3-7(4-6)18-5-8(16)15-9(14)17/h1-4H,5H2,(H3,14,15,16,17) |
| IUPAC Name | N-carbamoyl-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide |
| Common Name | N-Carbamoyl-2-{[3-(trifluoromethyl)phenyl]sulfanylacetamide |
| Canonical SMILES (Daylight) | O=C(NC(=O)N)CSc1cccc(c1)C(F)(F)F |
| Number of atoms | 27 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 118558 |
| ChemSpider ID | 1927408 |
| ChEMBL ID | 1386095 |
| 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 | 16:04:59 (hh:mm:ss) |
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