| Molecule Type | heteromolecule |
| Residue Name (RNME) | BI9Y |
| Formula | C16H10N3O11S2 |
| IUPAC InChI Key | IXXFLRFPRCXVNC-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H20N3O11S2/c1-7-14(22)13(16(23)24)9(3-5-12(20)21)15(17-7)19-18-10-6-8(31(25,26)27)2-4-11(10)32(28,29)30/h2,4,6,18-19,25-30H,3,5H2,1H3,(H,20,21)(H,23,24) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)CC[C@@H]1C(=[N]=C(C(=C1C(=O)O)O)C)NNc1cc(ccc1S(O)(O)O)S(O)(O)O |
| Number of atoms | 42 |
| Net Charge | -5 |
| Forcefield | multiple |
| Molecule ID | 2022330 |
| ChEMBL ID | 2376127 |
| 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, 5:38:14 (hh:mm:ss) |
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