| Molecule Type | heteromolecule |
| Residue Name (RNME) | 3VAA |
| Formula | C16H23N3O2 |
| IUPAC InChI Key | LMJLOYRDIHTHAT-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H23N3O2/c1-21-15(20)18-11-6-16(7-12-18)5-2-10-19(13-16)14-3-8-17-9-4-14/h3-4,8-9H,2,5-7,10-13H2,1H3 |
| IUPAC Name | methyl 4-pyridin-4-yl-4,9-diazaspiro[5.5]undecane-9-carboxylate |
| Common Name | |
| Canonical SMILES (Daylight) | COC(=O)N1CCC2(CC1)CCCN(C2)C1=CC=[N]=[CH]=C1 |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1805107 |
| ChEMBL ID | 1592812 |
| 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 | 3:46:05 (hh:mm:ss) |
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