Molecule Type | heteromolecule |
Residue Name (RNME) | EJBY |
Formula | C15H14O4S |
IUPAC InChI Key | UCEKAPVARNBZDR-VAWYXSNFSA-N |
IUPAC InChI | InChI=1S/C15H16O4S/c1-18-14-7-9-15(10-8-14)19-20(16,17)12-11-13-5-3-2-4-6-13/h2-12,16-17H,1H3/b12-11+ |
IUPAC Name | (4-methoxyphenyl) 2-phenylethenesulfonate (4-methoxyphenyl) (E)-2-phenylethenesulfonate |
Common Name | 4-Methoxyphenyl(E)-2-phenylethenesulfonate |
Canonical SMILES (Daylight) | COc1ccc(cc1)OS(=O)(=O)/C=C/c1ccccc1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275368 |
ChemSpider ID | 4786547 |
ChEMBL ID | 469941 |
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, 1:06:13 (hh:mm:ss) |
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