C17H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YSSL
FormulaC17H16N2O
IUPAC InChI Key
PYEFKGQIQUVLPD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16N2O/c1-19(2)16-10-6-9-13-14(16)11-15(18-17(13)20)12-7-4-3-5-8-12/h3-11,20H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(c1cccc2=[C](=[N]=C(C=c12)c1ccccc1)O)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355915
ChEMBL ID 140759
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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, 7:57:00 (hh:mm:ss)

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