C22H20N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5L7D
FormulaC22H20N4O
IUPAC InChI Key
ODJFDRMLQDQXNY-JOCHJYFZSA-N
IUPAC InChI
InChI=1S/C22H20N4O/c1-15-11-17(14-24-13-15)16-7-6-10-19(12-16)22(18-8-4-3-5-9-18)20(27)26(2)21(23)25-22/h3-14H,1-2H3,(H2,23,25)/t22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=CC(=[CH]=[N]=C1)c1cccc(c1)[C@]1(NC(=N)N(C1=O)C)c1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016806
ChEMBL ID 2011977
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:02:32 (hh:mm:ss)

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