| Molecule Type | heteromolecule |
| Residue Name (RNME) | ALM8 |
| Formula | C9H9ClF3N3O |
| IUPAC InChI Key | SPYXHVFCXBPTET-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C9H9ClF3N3O/c1-3-4-14-8(17)5-6(9(11,12)13)15-16(2)7(5)10/h3H,1,4H2,2H3,(H,14,17) |
| IUPAC Name | 5-chloro-1-methyl-N-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carboxamide |
| Common Name | N-Allyl-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide |
| Canonical SMILES (Daylight) | C=CCNC(=O)c1c(Cl)n(nc1C(F)(F)F)C |
| Number of atoms | 26 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 108243 |
| ChemSpider ID | 3533710 |
| ChEMBL ID | 1566307 |
| 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 | 13:10:23 (hh:mm:ss) |
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