| Molecule Type | heteromolecule |
| Residue Name (RNME) | A5LD |
| Formula | C11H9ClF3NO4 |
| IUPAC InChI Key | APQZEJHYEZANJB-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C11H10ClF3NO4/c1-19-9(17)7(10(18)20-2)8-6(12)3-5(4-16-8)11(13,14)15/h3-5,7H,1-2H3 |
| IUPAC Name | dimethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanedioate |
| Common Name | Dimethyl[3-chloro-5-(trifluoromethyl)-2-pyridinyl]malonate |
| Canonical SMILES (Daylight) | COC(=O)C(C1=[N]=[CH]=C(C=C1Cl)C(F)(F)F)C(=O)OC |
| Number of atoms | 29 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 147975 |
| ChemSpider ID | 1230544 |
| ChEMBL ID | 1445120 |
| 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 days, 4:51:15 (hh:mm:ss) |
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