C19H20N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8WHZ
FormulaC19H20N5O
IUPAC InChI Key
CMBAGJUEWYNNLP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23N5O/c1-13-17(15-4-5-16(21-12-15)14-2-3-14)24-7-6-20-18(19(24)22-13)23-8-10-25-11-9-23/h4,6-7,12,14,17H,2-3,5,8-11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=c2n([C@@H]1C1=CCC(=[N]=C1)C1CC1)ccnc2N1CCOCC1
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1960704
ChEMBL ID 3394355
Visibility Public
Molecule Tags

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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 Time3:56:30 (hh:mm:ss)

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