Molecule Type | heteromolecule |
Residue Name (RNME) | G587 |
Formula | C15H13O3S |
IUPAC InChI Key | CHHBQQQWWQPBNM-LJQANCHMSA-N |
IUPAC InChI | InChI=1S/C15H14O3S/c1-10-6-5-9-13(11(10)2)19(18)14-8-4-3-7-12(14)15(16)17/h3-9H,1-2H3,(H,16,17)/t19-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=[S@](c1cccc(c1C)C)c1ccccc1C(=O)O |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 259936 |
ChEMBL ID | 3277073 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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