Molecule Type | heteromolecule |
Residue Name (RNME) | 0404 |
Formula | C10H10ClNO2S |
IUPAC InChI Key | LESQASCTNMKKPZ-DTWKUNHWSA-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 | (2R,4R)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid |
Common Name | (2R,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 | 3880 |
ChemSpider ID | 625164 |
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 | 8:02:13 (hh:mm:ss) |
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