C21H22O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PTRH
FormulaC21H22O4S
IUPAC InChI Key
MPNAYBIVFGUCRJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H22O4S/c1-4-21(5-2)20(22)18(15-9-7-6-8-10-15)19(25-21)16-11-13-17(14-12-16)26(3,23)24/h6-14H,4-5H2,1-3H3
IUPAC Name
2,2-diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
Common Name
Canonical SMILES (Daylight)
CCC1(CC)OC(=C(C1=O)c1ccccc1)c1ccc(cc1)S(=O)(=O)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049216
ChEMBL ID 355683
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:42:28 (hh:mm:ss)

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