C22H17N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H8AJ
FormulaC22H17N3O2
IUPAC InChI Key
OBVKPJLDIBTYGH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H17N3O2/c1-15-6-8-17(9-7-15)25-21(14-20(26)16-10-12-23-13-11-16)24-19-5-3-2-4-18(19)22(25)27/h2-13H,14H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)N1C(=[N]=[C]2=CC=CC=C2C1=O)CC(=O)C1=CC=[N]=[CH]=C1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769087
ChEMBL ID 416260
Visibility Public
Molecule Tags

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:28:02 (hh:mm:ss)

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