(2Z)-1-(4-Fluorophenyl)-3-[(2-oxo-2-phenylethyl)amino]-2-propen-1-one | C17H14FNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IMCW
FormulaC17H14FNO2
IUPAC InChI Key
VKNXSKGVFBSQRT-YBFXNURJSA-N
IUPAC InChI
InChI=1S/C17H15FNO2/c18-15-8-6-14(7-9-15)16(20)10-11-19-12-17(21)13-4-2-1-3-5-13/h1-9,11,19H,10,12H2/b19-11+
IUPAC Name
Common Name(2Z)-1-(4-Fluorophenyl)-3-[(2-oxo-2-phenylethyl)amino]-2-propen-1-one
Canonical SMILES (Daylight)
Fc1ccc(cc1)C(=O)C/C=[NH]/CC(=O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320393
ChemSpider ID4661962
ChEMBL ID 1308019
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 Time11:49:38 (hh:mm:ss)

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