| Molecule Type | heteromolecule |
| Residue Name (RNME) | EIE8 |
| Formula | C21H21N3O2 |
| IUPAC InChI Key | SSSNDPJLLSIZBQ-MLBLMHQHSA-N |
| IUPAC InChI | InChI=1S/C21H21N3O2/c1-16-20(21(25)24(23(16)2)18-12-5-4-6-13-18)22-15-9-11-17-10-7-8-14-19(17)26-3/h4-15H,1-3H3/b11-9+,22-15+ |
| IUPAC Name | 4-[[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one 4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccccc1/C=C/C=N/c1c(C)n(n(c1=O)c1ccccc1)C |
| Number of atoms | 47 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2028326 |
| ChEMBL ID | 3391963 |
| 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 | 1:49:30 (hh:mm:ss) |
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