C24H14N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OF00
FormulaC24H14N4O
IUPAC InChI Key
MDKPTUHZMQQSJD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H14N4O/c25-14-17-13-24(28-20-6-2-1-5-19(17)20)29-18-11-9-16(10-12-18)23-15-26-21-7-3-4-8-22(21)27-23/h1-13,15H
IUPAC Name
2-(4-quinoxalin-2-ylphenoxy)quinoline-4-carbonitrile
Common Name
Canonical SMILES (Daylight)
N#CC1=CC(=[N]=[C]2=CC=CC=C12)Oc1ccc(cc1)[C]1=[CH]=[N]=c2c(=[N]=1)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713773
ChEMBL ID 588661
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time7:26:06 (hh:mm:ss)

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