C20H19N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)77AW
FormulaC20H19N5
IUPAC InChI Key
CEXKVSIKJROTPA-CJLVFECKSA-N
IUPAC InChI
InChI=1S/C20H19N5/c1-24-20(19(12-21)13-23-24)22-16-25(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,13,16H,14-15H2,1H3/b22-16+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cnn(c1/N=C/N(Cc1ccccc1)Cc1ccccc1)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824512
ChEMBL ID 3211567
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:35:44 (hh:mm:ss)

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