| Molecule Type | heteromolecule |
| Residue Name (RNME) | 9EBT |
| Formula | C16H12FN3O2 |
| IUPAC InChI Key | YTJYXXGMXFUKIH-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H13FN3O2/c1-10-2-7-14-18-8-13(16(22)20(14)9-10)19-15(21)11-3-5-12(17)6-4-11/h2-9,13H,1H3,(H,19,21) |
| IUPAC Name | 4-fluoro-N-(7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)benzamide |
| Common Name | 4-Fluoro-N-(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)benzamide |
| Canonical SMILES (Daylight) | Fc1ccc(cc1)C(=O)NC1=[CH]=[N]=c2n(C1=O)cc(cc2)C |
| Number of atoms | 34 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 284052 |
| ChemSpider ID | 702220 |
| ChEMBL ID | 1500414 |
| 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 day, 4:37:13 (hh:mm:ss) |
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