| Molecule Type | heteromolecule |
| Residue Name (RNME) | 8HEC |
| Formula | C15H12O4S |
| IUPAC InChI Key | UKJLWFGZINMIHF-ZHACJKMWSA-N |
| IUPAC InChI | InChI=1S/C15H14O4S/c16-12-14-6-8-15(9-7-14)19-20(17,18)11-10-13-4-2-1-3-5-13/h1-12,17-18H/b11-10+ |
| IUPAC Name | (4-formylphenyl) 2-phenylethenesulfonate (4-formylphenyl) (E)-2-phenylethenesulfonate |
| Common Name | 4-Formylphenyl(E)-2-phenylethenesulfonate |
| Canonical SMILES (Daylight) | O=Cc1ccc(cc1)OS(=O)(=O)/C=C/c1ccccc1 |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 205552 |
| ChemSpider ID | 4765872 |
| ChEMBL ID | 471830 |
| 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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