| Molecule Type | heteromolecule |
| Residue Name (RNME) | WRUA |
| Formula | C12H11Cl2N3O2 |
| IUPAC InChI Key | FYCFALDRGDAPCH-GIDUJCDVSA-N |
| IUPAC InChI | InChI=1S/C12H11Cl2N3O2/c13-9-2-1-3-10(14)8(9)6-15-17-12(19)11(18)16-7-4-5-7/h1-3,6-7H,4-5H2,(H,16,18)(H,17,19)/b15-6+ |
| IUPAC Name | N-cyclopropyl-N'-[(2,6-dichlorophenyl)methylideneamino]oxamide |
| Common Name | N-Cyclopropyl-2-[(2E)-2-(2,6-dichlorobenzylidene)hydrazino]-2-oxoacetamide |
| Canonical SMILES (Daylight) | O=C(C(=O)NC1CC1)N/N=C/c1c(Cl)cccc1Cl |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 173464 |
| ChemSpider ID | 7874193 |
| ChEMBL ID | 3196017 |
| 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, 11:29:28 (hh:mm:ss) |
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