C19H20N6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1AET
FormulaC19H20N6O2
IUPAC InChI Key
FECFMSKGWLIVFQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N6O2/c1-24(2)9-8-21-18(26)14-11-17-22-23-19(27)25(17)16-10-12(5-6-13(14)16)15-4-3-7-20-15/h3-7,10-11,20H,8-9H2,1-2H3,(H,21,26)(H,23,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CCNC(=O)c1cc2n[nH]c(=O)n2c2c1ccc(c2)c1ccc[nH]1)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016842
ChEMBL ID 2012842
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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Data

Current Processing StateCompleted
Total Processing Time1:49:59 (hh:mm:ss)

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