| Molecule Type | heteromolecule |
| Residue Name (RNME) | 28U2 |
| Formula | C17H12N6O7 |
| IUPAC InChI Key | APTZGGPHTWWVNV-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C17H13N6O7/c1-2-30-17(27)13-19-14-15(24)18-9-5-12(23(28)29)11(6-10(9)22(14)20-13)21-4-3-8(7-21)16(25)26/h3-7,24H,2H2,1H3,(H,25,26)(H,28,29) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCOC(=O)[C]1=NN2C(=[N]=1)C(=[N]=[C]1=CC(=C(C=C21)n1ccc(c1)C(=O)O)[N+](=O)[O-])O |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1402182 |
| ChEMBL ID | 93649 |
| 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 | 4:16:17 (hh:mm:ss) |
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