Molecule Type | heteromolecule |
Residue Name (RNME) | DX6U |
Formula | C14H16N2O2S |
IUPAC InChI Key | BISBJPXIHSROEA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H17N2O2S/c1-10(2)11-3-5-12(6-4-11)16-8-7-15-14(16)19-9-13(17)18/h3-7,10H,8-9H2,1-2H3,(H,17,18) |
IUPAC Name | |
Common Name | {[1-(4-isopropylphenyl)-1H-imidazol-2-yl]thioaceticacid |
Canonical SMILES (Daylight) | OC(=O)CSC1=[N]=CCN1c1ccc(cc1)C(C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329344 |
ChemSpider ID | 4143155 |
ChEMBL ID | 1587235 |
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 | 1 day, 12:02:29 (hh:mm:ss) |
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