C24H18N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C3T2
FormulaC24H18N4O
IUPAC InChI Key
QDBKDMHYYVPUJY-UJPRRALESA-N
IUPAC InChI
InChI=1S/C24H18N4O/c1-15-2-6-21-19(12-15)20(24(29)26-21)13-17-3-5-18-22(27-28-23(18)14-17)7-4-16-8-10-25-11-9-16/h2-14H,1H3,(H,26,29)(H,27,28)/b7-4+,20-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)/C(=C\c1ccc3c(c1)[nH]nc3/C=C/C1=CC=[N]=[CH]=C1)/C(=O)N2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022807
ChEMBL ID 2407893
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:17:43 (hh:mm:ss)

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