| Molecule Type | heteromolecule |
| Residue Name (RNME) | 6Y9Q |
| Formula | C18H16N4O4 |
| IUPAC InChI Key | YCQYEUJACIJRRS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H17N4O4/c1-19-16(23)11-21-15-8-7-13(22(25)26)9-14(15)18(20-10-17(21)24)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,23)(H,25,26) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CNC(=O)CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1 |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1401983 |
| ChEMBL ID | 89798 |
| 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 | 1:39:25 (hh:mm:ss) |
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