| Molecule Type | heteromolecule |
| Residue Name (RNME) | TVE9 |
| Formula | C21H17N3O2 |
| IUPAC InChI Key | TXIGASXHYIADIW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C21H17N3O2/c25-21(23-12-9-15-7-10-22-11-8-15)17-14-19(20-6-3-13-26-20)24-18-5-2-1-4-16(17)18/h1-8,10-11,13-14H,9,12H2,(H,23,25) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(C1=CC(=[N]=[C]2=CC=CC=C12)c1ccco1)NCCC1=CC=[N]=[CH]=C1 |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1735800 |
| ChEMBL ID | 1740119 |
| 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 | 4:34:00 (hh:mm:ss) |
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