| Molecule Type | heteromolecule |
| Residue Name (RNME) | IZ2A |
| Formula | C19H20N4O4 |
| IUPAC InChI Key | FREVNCJJQHTJMD-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H20N4O4/c1-25-15-8-13-14(9-16(15)26-2)22-17(23-18(13)20)10-21-12-6-4-11(5-7-12)19(24)27-3/h4-9,21H,10,20H2,1-3H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COC(=O)c1ccc(cc1)NC[C]1=[N]=[C](=c2c(=[N]=1)cc(c(c2)OC)OC)N |
| Number of atoms | 47 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2022681 |
| ChEMBL ID | 2397829 |
| 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 | 3:00:42 (hh:mm:ss) |
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