4-Methoxyphenyl(E)-2-phenylethenesulfonate | C15H14O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EJBY
FormulaC15H14O4S
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 Name4-Methoxyphenyl(E)-2-phenylethenesulfonate
Canonical SMILES (Daylight)
COc1ccc(cc1)OS(=O)(=O)/C=C/c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275368
ChemSpider ID4786547
ChEMBL ID 469941
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:06:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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