| Molecule Type | heteromolecule |
| Residue Name (RNME) | 3ARA |
| Formula | C15H22N2O4 |
| IUPAC InChI Key | XPOHVTNWKFJIJM-NSHDSACASA-N |
| IUPAC InChI | InChI=1S/C15H22N2O4/c1-3-21-14(20)10-9(2)17-13(19)11(12(16)18)15(10)7-5-4-6-8-15/h11H,3-8H2,1-2H3,(H2,16,18)(H,17,19)/t11-/m0/s1 |
| IUPAC Name | ethyl (7S)-7-carbamoyl-10-methyl-8-oxo-9-azaspiro[5.5]undec-10-ene-11-carboxylate |
| Common Name | |
| Canonical SMILES (Daylight) | CCOC(=O)C1=C(C)NC(=O)[C@@H](C21CCCCC2)C(=O)N |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1719545 |
| ChEMBL ID | 1332480 |
| 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 | 1:09:38 (hh:mm:ss) |
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