Molecule Type | heteromolecule |
Residue Name (RNME) | NCXG |
Formula | C15H14O4S2 |
IUPAC InChI Key | RSTGVZDDFHPCLL-KPKJPENVSA-N |
IUPAC InChI | InChI=1S/C15H14O4S2/c16-20(17,14-8-3-1-4-9-14)12-7-13-21(18,19)15-10-5-2-6-11-15/h1-12H,13H2/b12-7+ |
IUPAC Name | 3-phenylsulfonylprop-2-enylsulfonylbenzene [(E)-3-phenylsulfonylprop-2-enyl]sulfonylbenzene |
Common Name | 1,1'-[(1E)-1-Propene-1,3-diyldisulfonyl]dibenzene |
Canonical SMILES (Daylight) | O=S(=O)(c1ccccc1)C/C=C/S(=O)(=O)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335703 |
ChemSpider ID | 4533951 |
ChEMBL ID | 1980299 |
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 | 3 days, 6:33:26 (hh:mm:ss) |
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