6-(Benzylamino)-8-quinolinol | C16H13N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CW49
FormulaC16H13N2O
IUPAC InChI Key
AXBQZZGSZMQBBY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N2O/c19-15-10-14(9-13-7-4-8-17-16(13)15)18-11-12-5-2-1-3-6-12/h1-10,18-19H,11H2
IUPAC Name
Common Name6-(Benzylamino)-8-quinolinol
Canonical SMILES (Daylight)
Oc1cc(NCc2ccccc2)cc2c1nccc2
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID247588
ChemSpider ID26401357
ChEMBL ID 1554899
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time34 days, 22:59:59 (hh:mm:ss)

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