| Molecule Type | heteromolecule |
| Residue Name (RNME) | 9PIZ |
| Formula | C22H16NO6 |
| IUPAC InChI Key | NOYMRBCPZZVQMO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C22H18NO6/c1-13-18(23-20(28-13)14-5-3-2-4-6-14)9-10-27-16-8-7-15-11-17(21(24)25)22(26)29-19(15)12-16/h2-8,11-13H,9-10H2,1H3,(H,24,25) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@@H]1OC(=[N]=C1CCOc1ccc2c(c1)oc(=O)c(c2)C(=O)O)c1ccccc1 |
| Number of atoms | 45 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1907776 |
| ChEMBL ID | 87133 |
| 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 | 4:02:06 (hh:mm:ss) |
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