C17H12BrFNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H7WC
FormulaC17H12BrFNO
IUPAC InChI Key
RKVNOHUBXIUYIO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13BrFNO/c18-14-9-13-3-1-2-4-16(13)20(10-14)11-17(21)12-5-7-15(19)8-6-12/h1-10,16H,11H2
IUPAC Name
2-(3-bromoquinolin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)C(=O)C[n+]1cc(Br)cc2c1cccc2
Number of atoms33
Net Charge1
Forcefieldmultiple
Molecule ID249377
ChEMBL ID 1625377
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 (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 Time1 day, 5:44:13 (hh:mm:ss)

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