4-[(4-Hydroxyphenyl)(phenyl)methylene]-2,5-cyclohexadien-1-one | C19H14O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QYLS
FormulaC19H14O2
IUPAC InChI Key
IWNZKMGBKBEPSO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H14O2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,20H
IUPAC Name
4-[(4-hydroxyphenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-one
Common Name4-[(4-Hydroxyphenyl)(phenyl)methylene]-2,5-cyclohexadien-1-one
Canonical SMILES (Daylight)
O=C1C=C/C(=C(/c2ccc(cc2)O)\c2ccccc2)/C=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335747
ChemSpider ID214049
ChEMBL ID 1981412
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 18:39:15 (hh:mm:ss)

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Calculated Solvation Free Energy

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