| Molecule Type | heteromolecule |
| Residue Name (RNME) | VA1W |
| Formula | C17H22FN6O |
| IUPAC InChI Key | NFNKQFVUXFIOCW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C17H23FN6O/c1-22-11-13-16(21-22)19-14-3-2-12(18)10-15(14)20-17(13)24-6-4-23(5-7-24)8-9-25/h2-3,11,23,25H,4-10H2,1H3,(H,19,21) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCC[NH]1CCN(CC1)C1=[N]=C2CC(=CC=C2Nc2c1cn(n2)C)F |
| Number of atoms | 47 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 1907841 |
| ChEMBL ID | 313370 |
| 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 | 3:51:58 (hh:mm:ss) |
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