| Molecule Type | heteromolecule |
| Residue Name (RNME) | WXKC |
| Formula | C19H15FN6O2 |
| IUPAC InChI Key | AXXUHVWXVBZGQS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H15FN6O2/c1-28-10-16(27)25-19-24-15-7-11(12-5-13(20)9-21-8-12)6-14(17(15)26-19)18-22-3-2-4-23-18/h2-9,26H,10H2,1H3,(H,25,27) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COCC(=O)NC1=[N]=[C]2=CC(=CC(=C2N1)[C]1=[N]=CC=[CH]=[N]=1)C1=[CH]=[N]=CC(=C1)F |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1755117 |
| ChEMBL ID | 3356996 |
| 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 | 4:07:48 (hh:mm:ss) |
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