Molecule Type | heteromolecule |
Residue Name (RNME) | DD4A |
Formula | C10H12O2S |
IUPAC InChI Key | XLAMKVCDHGOEET-VQCYPWCPSA-N |
IUPAC InChI | InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4-6,12H,1H2,2-3H3/b7-6+/t10-/m1/s1 |
IUPAC Name | (2R)-5-hydroxy-2-methyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one |
Common Name | (2R)-5-Hydroxy-2-methyl-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenone |
Canonical SMILES (Daylight) | C[C@@]1(SC(=CC1=O)O)/C=C(/C=C)\C |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 73803 |
ChemSpider ID | 8550878 |
ChEMBL ID | 179908 |
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 | 8:03:14 (hh:mm:ss) |
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