| Molecule Type | heteromolecule |
| Residue Name (RNME) | U317 |
| Formula | C16H12N2OS2 |
| IUPAC InChI Key | ZCTMFGPZGXXKJE-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H12N2OS2/c19-14(15-7-4-10-20-15)11-21-16-9-8-13(17-18-16)12-5-2-1-3-6-12/h1-10H,11H2 |
| IUPAC Name | 2-(6-phenylpyridazin-3-yl)sulfanyl-1-thiophen-2-ylethanone |
| Common Name | 2-[(6-Phenyl-3-pyridazinyl)sulfanyl]-1-(2-thienyl)ethanone |
| Canonical SMILES (Daylight) | O=C(c1cccs1)CS[C]1=CC=[C](=[N]=[N]=1)c1ccccc1 |
| Number of atoms | 33 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 248966 |
| ChemSpider ID | 5541754 |
| ChEMBL ID | 1612190 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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