| Molecule Type | heteromolecule |
| Residue Name (RNME) | ACH2 |
| Formula | C20H15N3O5 |
| IUPAC InChI Key | SAYJNNYHOXCMBN-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C20H16N3O5/c24-20-9-15(11-22-8-7-21-13-22)18-6-5-17(10-19(18)28-20)27-12-14-1-3-16(4-2-14)23(25)26/h1-10,13H,11-12H2,(H,25,26) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=c1cc(CN2C=[N]=[CH]=C2)c2c(o1)cc(cc2)OCc1ccc(cc1)[N+](=O)[O-] |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1755211 |
| ChEMBL ID | 3359953 |
| 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 | 3:06:05 (hh:mm:ss) |
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