| Molecule Type | heteromolecule |
| Residue Name (RNME) | 7E0W |
| Formula | C23H13F3N7 |
| IUPAC InChI Key | ICZMMLBZZWAIOY-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C23H15F3N7/c24-23(25,26)16-8-6-7-15(13-16)20-18(14-28-21(29-20)19-11-4-5-12-27-19)22-30-31-32-33(22)17-9-2-1-3-10-17/h1-10,12-14H,11H2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | FC(c1cccc(c1)C1=[N]=[C](=NC=C1c1nnnn1c1ccccc1)C1=[N]=CC=CC1)(F)F |
| Number of atoms | 46 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 2022700 |
| ChEMBL ID | 2398431 |
| 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 | 4:33:04 (hh:mm:ss) |
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