| Molecule Type | heteromolecule |
| Residue Name (RNME) | ZM2V |
| Formula | C21H23N2O |
| IUPAC InChI Key | RROUKVHLFHKSIS-GHRIWEEISA-N |
| IUPAC InChI | InChI=1S/C21H24N2O/c1-2-3-4-7-17(13-16-6-5-12-22-15-16)18-8-10-20-19(14-18)9-11-21(24)23-20/h5-6,8,10,12-15H,2-4,7,9,11H2,1H3,(H,23,24)/b17-13+ |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCC/C(=C\c1cccnc1)/c1ccc2c(c1)CCC(=O)N2 |
| Number of atoms | 47 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 2048693 |
| ChEMBL ID | 158030 |
| 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 | 2:56:21 (hh:mm:ss) |
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