| Molecule Type | heteromolecule |
| Residue Name (RNME) | QJ9S |
| Formula | C12H14N4O |
| IUPAC InChI Key | UXRZWQHCEIXAAF-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C12H14N4O/c1-2-16-7-6-11(15-16)12(17)14-10-5-3-4-9(10)8-13/h6-7H,2-5H2,1H3,(H,14,17) |
| IUPAC Name | N-(2-cyano-1-cyclopentenyl)-1-ethylpyrazole-3-carboxamide |
| Common Name | N-(2-Cyano-1-cyclopenten-1-yl)-1-ethyl-1H-pyrazole-3-carboxamide |
| Canonical SMILES (Daylight) | N#CC1=C(CCC1)NC(=O)c1ccn(n1)CC |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 186267 |
| ChemSpider ID | 779730 |
| ChEMBL ID | 1448073 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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