Molecule Type | heteromolecule |
Residue Name (RNME) | 6YCC |
Formula | C14H12Cl2N2O2S |
IUPAC InChI Key | GUAAPLWWSVKINB-LBPRGKRZSA-N |
IUPAC InChI | InChI=1S/C14H13Cl2N2O2S/c15-8-3-4-9(10(16)6-8)11-7-21-14(17-11)18-13(19)12-2-1-5-20-12/h3-4,6,12H,1-2,5,7H2,(H,18,19)/t12-/m0/s1 |
IUPAC Name | (2S)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@@H]1CCCO1)NC1=[N]=[C](=CS1)c1ccc(cc1Cl)Cl |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247971 |
ChEMBL ID | 1571448 |
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 | 2 days, 17:55:06 (hh:mm:ss) |
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