C19H20N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0H5R
FormulaC19H20N4O
IUPAC InChI Key
KIKDWHQZDJZOCT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N4O/c1-13-11-16(22-19(20-13)21-15-9-5-6-10-15)17-12-18(24-23-17)14-7-3-2-4-8-14/h2-4,7-8,11-12,15,21H,5-6,9-10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C]1=CC(=[N]=[C](=[N]=1)NC1CCCC1)c1noc(c1)c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801098
ChEMBL ID 1510149
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time6:38:13 (hh:mm:ss)

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