Molecule Type | heteromolecule |
Residue Name (RNME) | X54A |
Formula | C20H18N2O2S |
IUPAC InChI Key | MTJJDJFSYJOHJV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H18N2O2S/c1-14-12-16(21-19(23)13-15-6-3-2-4-7-15)9-10-17(14)22-20(24)18-8-5-11-25-18/h2-12H,13H2,1H3,(H,21,23)(H,22,24) |
IUPAC Name | N-[2-methyl-4-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(Cc1ccccc1)Nc1ccc(c(c1)C)NC(=O)c1cccs1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1734384 |
ChEMBL ID | 1704208 |
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 | 4:42:03 (hh:mm:ss) |
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