| Molecule Type | heteromolecule |
| Residue Name (RNME) | BMU |
| Formula | C15H19ClN4O |
| IUPAC InChI Key | FWIJKWMXNHRSRO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21) |
| IUPAC Name | 1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(4-chlorophenyl)urea |
| Common Name | N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(4-chlorophenyl)urea |
| Canonical SMILES (Daylight) | O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Cl |
| Number of atoms | 40 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 10669 |
| ChemSpider ID | 394072 |
| ChEMBL ID | 87277 |
| PDB hetId | BMU |
| 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, 4:28:35 (hh:mm:ss) |
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