| Molecule Type | heteromolecule |
| Residue Name (RNME) | 1404 |
| Formula | C10H10ClNO2S |
| IUPAC InChI Key | LESQASCTNMKKPZ-IUCAKERBSA-N |
| IUPAC InChI | InChI=1S/C10H10ClNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m0/s1 |
| IUPAC Name | (2S,4R)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid |
| Common Name | (2S,4R)-2-(4-Chlorophenyl)-1,3-thiazolidine-4-carboxylicacid |
| Canonical SMILES (Daylight) | OC(=O)[C@@H]1CS[C@H](N1)c1ccc(cc1)Cl |
| Number of atoms | 25 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 3881 |
| ChemSpider ID | 625162 |
| 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 | 8:01:18 (hh:mm:ss) |
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