| Molecule Type | heteromolecule |
| Residue Name (RNME) | JQ8R |
| Formula | C10H8N2O2S |
| IUPAC InChI Key | DAJICUYKPNPGQQ-ALCCZGGFSA-N |
| IUPAC InChI | InChI=1S/C10H8N2O2S/c13-8-4-2-1-3-6(8)5-7-9(14)12-10(15)11-7/h1-5,13H,(H2,11,12,14,15)/b7-5- |
| IUPAC Name | (5Z)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one |
| Common Name | (5Z)-5-(2-Hydroxybenzylidene)-2-thioxo-4-imidazolidinone |
| Canonical SMILES (Daylight) | S=C1NC(=O)/C(=C/c2ccccc2O)/N1 |
| Number of atoms | 23 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 62775 |
| ChemSpider ID | 1266982 |
| ChEMBL ID | 1864589 |
| 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 | 6 days, 20:53:22 (hh:mm:ss) |
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