| Molecule Type | heteromolecule |
| Residue Name (RNME) | YHFW |
| Formula | C6H2Cl2F2N4 |
| IUPAC InChI Key | LJXFPGTUUSLVHF-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C6H2Cl2F2N4/c7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3/h1-2H |
| IUPAC Name | 6-chloro-3-(chloro-difluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazine |
| Common Name | 6-Chloro-3-[chloro(difluoro)methyl][1,2,4]triazolo[4,3-b]pyridazine |
| Canonical SMILES (Daylight) | Clc1ccc2n(n1)c(nn2)C(Cl)(F)F |
| Number of atoms | 16 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 42655 |
| ChemSpider ID | 1229691 |
| ChEMBL ID | 1543899 |
| 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 | 17 days, 5:03:08 (hh:mm:ss) |
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