C19H22N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0JLL
FormulaC19H22N4O2
IUPAC InChI Key
POGUFGUFPKHNKD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22N4O2/c1-12-5-4-6-15(9-12)10-22(16-7-8-16)11-23-19(24)18-17(13(2)20-23)14(3)25-21-18/h4-6,9,16H,7-8,10-11H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)CN(C1CC1)Cn1nc(C)c2c(c1=O)noc2C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031186
ChEMBL ID 3458361
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1:46:02 (hh:mm:ss)

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