| Molecule Type | heteromolecule |
| Residue Name (RNME) | DS34 |
| Formula | C10H14ClN5 |
| IUPAC InChI Key | YAZJIZOTEGJFER-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H14ClN5/c1-3-16-7(2)8(4-13-16)5-15-6-9(11)10(12)14-15/h4,6H,3,5H2,1-2H3,(H2,12,14) |
| IUPAC Name | 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-3-amine |
| Common Name | 4-Chloro-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-3-amine |
| Canonical SMILES (Daylight) | CCn1ncc(c1C)Cn1cc(c(n1)N)Cl |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 174846 |
| ChemSpider ID | 5513580 |
| ChEMBL ID | 3445211 |
| 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 | 9 days, 13:46:08 (hh:mm:ss) |
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