| Molecule Type | heteromolecule |
| Residue Name (RNME) | FOBA |
| Formula | C20H21N3 |
| IUPAC InChI Key | BYNKWNSJUKRNAF-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C20H21N3/c1-15-9-12-23(13-10-15)20-14-19(18-8-4-5-11-21-18)22-17-7-3-2-6-16(17)20/h2-8,11,14-15H,9-10,12-13H2,1H3 |
| IUPAC Name | 4-(4-methylpiperidin-1-yl)-2-pyridin-2-ylquinoline |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@@H]1CCN(CC1)C1=CC(=[N]=[C]2=CC=CC=C12)[C]1=CC=CC=[N]=1 |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1769366 |
| ChEMBL ID | 47004 |
| 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 | 3:03:58 (hh:mm:ss) |
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