Molecule Type | heteromolecule |
Residue Name (RNME) | JWB9 |
Formula | C16H17ClN4O4S |
IUPAC InChI Key | AXCVMFAXSHQHGD-NHYWBVRUSA-N |
IUPAC InChI | InChI=1S/C16H17ClN4O4S/c1-25-16(22)20-8-11-6-14-13(7-18-19-14)15(9-20)21(11)26(23,24)12-4-2-10(17)3-5-12/h2-5,7,11,15H,6,8-9H2,1H3,(H,18,19)/t11-,15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)N1C[C@@H]2Cc3c([C@H](C1)N2S(=O)(=O)c1ccc(cc1)Cl)cn[nH]3 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713548 |
ChEMBL ID | 585913 |
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 | 2:56:03 (hh:mm:ss) |
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