4-Fluoro-N'-[(E)-(8-hydroxy-5-quinolinyl)methylene]benzohydrazide | C17H12FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)01FM
FormulaC17H12FN3O2
IUPAC InChI Key
BBHAKFOMDVMSAO-KEBDBYFISA-N
IUPAC InChI
InChI=1S/C17H12FN3O2/c18-13-6-3-11(4-7-13)17(23)21-20-10-12-5-8-15(22)16-14(12)2-1-9-19-16/h1-10,22H,(H,21,23)/b20-10+
IUPAC Name
Common Name4-Fluoro-N'-[(E)-(8-hydroxy-5-quinolinyl)methylene]benzohydrazide
Canonical SMILES (Daylight)
Fc1ccc(cc1)C(=O)N/N=C/c1ccc(c2=[N]=[CH]=CC=c12)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337944
ChemSpider ID21542015
ChEMBL ID 2094576
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1 day, 16:42:01 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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