| Molecule Type | heteromolecule |
| Residue Name (RNME) | R1WZ |
| Formula | C22H16F3N3O3 |
| IUPAC InChI Key | OXFONVHZDZSUCJ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C22H16F3N3O3/c1-30-15-6-4-14(5-7-15)12-28-13-27-20(29)17-11-16(8-9-19(17)28)31-21-18(22(23,24)25)3-2-10-26-21/h2-11,13H,12H2,1H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccc(cc1)CN1C=[N]=[C](=O)c2c1ccc(c2)OC1=[N]=[CH]=CC=C1C(F)(F)F |
| Number of atoms | 47 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2022768 |
| ChEMBL ID | 2403328 |
| 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 | 2:10:07 (hh:mm:ss) |
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