C19H18N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RPEO
FormulaC19H18N6O
IUPAC InChI Key
VXUZVATZVGRSHS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h3-5,8,10,12H,1-2,6-7,11H2,(H,22,26)(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cccc(c1)Cn1ncc(c1)NC(=O)c1n[nH]c2c1CCCC2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825930
ChEMBL ID 3298285
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time2:19:25 (hh:mm:ss)

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