| Molecule Type | heteromolecule |
| Residue Name (RNME) | SFY0 |
| Formula | C17H21NO4 |
| IUPAC InChI Key | ATEDSABEAJVUMY-AWEZNQCLSA-N |
| IUPAC InChI | InChI=1S/C17H21NO4/c1-21-13-7-5-12(6-8-13)18-16(20)14-11-15(19)22-17(14)9-3-2-4-10-17/h5-8,14H,2-4,9-11H2,1H3,(H,18,20)/t14-/m0/s1 |
| IUPAC Name | (4R)-N-(4-methoxyphenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccc(cc1)NC(=O)[C@@H]1CC(=O)OC21CCCCC2 |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1727209 |
| ChEMBL ID | 1493480 |
| 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 | 1:26:05 (hh:mm:ss) |
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