Molecule Type | heteromolecule |
Residue Name (RNME) | QJZJ |
Formula | C12H13ClN2O4S |
IUPAC InChI Key | CRRPJNSXAFJTCY-JTQLQIEISA-N |
IUPAC InChI | InChI=1S/C12H13ClN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-3-8(13)5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1 |
IUPAC Name | |
Common Name | N-Acetyl-S-[(3-chlorophenyl)carbamoyl]-L-cysteine |
Canonical SMILES (Daylight) | CC(=O)N[C@H](C(=O)O)CSC(=O)Nc1cccc(c1)Cl |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249505 |
ChemSpider ID | 26375698 |
ChEMBL ID | 1642100 |
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, 9:59:18 (hh:mm:ss) |
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