(4E)-4-Benzylidene-3,4-dihydro-1-benzothiepin-5(2H)-one1,1-dioxide | C17H14O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6XZZ
FormulaC17H14O3S
IUPAC InChI Key
UUQMMJMDAHVZLU-WYMLVPIESA-N
IUPAC InChI
InChI=1S/C17H14O3S/c18-17-14(12-13-6-2-1-3-7-13)10-11-21(19,20)16-9-5-4-8-15(16)17/h1-9,12H,10-11H2/b14-12+
IUPAC Name
(4E)-1,1-dioxo-4-(phenylmethylidene)-2,3-dihydrobenzo[b]thiepin-5-one 1,1-dioxo-4-(phenylmethylidene)-2,3-dihydrobenzo[b]thiepin-5-one
Common Name(4E)-4-Benzylidene-3,4-dihydro-1-benzothiepin-5(2H)-one1,1-dioxide
Canonical SMILES (Daylight)
O=C1/C(=C/c2ccccc2)/CCS(=O)(=O)c2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337936
ChemSpider ID4584810
ChEMBL ID 2094520
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time1 day, 8:26:15 (hh:mm:ss)

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