| Molecule Type | heteromolecule |
| Residue Name (RNME) | 6MLH |
| Formula | C15H14ClNO2S |
| IUPAC InChI Key | RVTNIIXEZGCJIR-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H14ClNO2S/c1-19-11-6-8-12(9-7-11)20-10-15(18)17-14-5-3-2-4-13(14)16/h2-9H,10H2,1H3,(H,17,18) |
| IUPAC Name | N-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfanylacetamide |
| Common Name | N-(2-Chlorophenyl)-2-[(4-methoxyphenyl)sulfanyl]acetamide |
| Canonical SMILES (Daylight) | COc1ccc(cc1)SCC(=O)Nc1ccccc1Cl |
| Number of atoms | 34 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 279014 |
| ChemSpider ID | 1227206 |
| ChEMBL ID | 1311578 |
| 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, 12:54:13 (hh:mm:ss) |
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