1-(4-Fluorophenyl)ethanone | C8H7FO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F295
FormulaC8H7FO
IUPAC InChI Key
ZDPAWHACYDRYIW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
IUPAC Name
1-(4-fluorophenyl)ethanone
Common Name1-(4-Fluorophenyl)ethanone
Canonical SMILES (Daylight)
CC(=O)c1ccc(cc1)F
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID238
ChemSpider ID21112023
ChEMBL ID 257923
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) 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 Time4:03:52 (hh:mm:ss)

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