| Molecule Type | heteromolecule |
| Residue Name (RNME) | ISDK |
| Formula | C25H22ClNO3 |
| IUPAC InChI Key | NYPJDWWKZLNGGM-RPWUZVMVSA-N |
| IUPAC InChI | InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1 |
| IUPAC Name | [(S)-cyano-[3-(phenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate |
| Common Name | Esfenvalerate |
| Canonical SMILES (Daylight) | N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C |
| Number of atoms | 52 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1960761 |
| ChemSpider ID | 8517510 |
| ChEMBL ID | 1891190 |
| 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 | 0:03:25 (hh:mm:ss) |
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