| Molecule Type | heteromolecule |
| Residue Name (RNME) | 1NVC |
| Formula | C13H22N2O5 |
| IUPAC InChI Key | LCGVOAYBBFNKPN-BNICOGTQSA-N |
| IUPAC InChI | InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-9(5-7-10(14)16)6-8-11(17)19-4/h6,8-9H,5,7H2,1-4H3,(H2,14,16)(H,15,18)/b8-6+/t9-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COC(=O)/C=C/[C@H](NC(=O)OC(C)(C)C)CCC(=O)N |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1401927 |
| ChEMBL ID | 314185 |
| 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 | 1:18:03 (hh:mm:ss) |
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