Molecule Type | heteromolecule |
Residue Name (RNME) | ZZBQ |
Formula | C12H13NO6S |
IUPAC InChI Key | HHBHDBRQWYPECD-OXOINMOOSA-N |
IUPAC InChI | InChI=1S/C12H13NO6S/c14-7-4-5(11(15)16)10-13(7)8(12(17)18)9(20-10)6-2-1-3-19-6/h5-6,10H,1-4H2,(H,15,16)(H,17,18)/t5-,6-,10-/m1/s1 |
IUPAC Name | |
Common Name | (7S,7aR)-5-Oxo-2-[(2R)-tetrahydro-2-furanyl]-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylicacid |
Canonical SMILES (Daylight) | OC(=O)[C@@H]1CC(=O)N2[C@@H]1SC(=C2C(=O)O)[C@H]1CCCO1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 230985 |
ChemSpider ID | 23165451 |
ChEMBL ID | 431183 |
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, 7:15:44 (hh:mm:ss) |
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