C16H22N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q1WE
FormulaC16H22N4O2
IUPAC InChI Key
NNHOXDDQALNHRY-XDHOZWIPSA-N
IUPAC InChI
InChI=1S/C16H22N4O2/c1-12(11-15(21)18-13-7-3-2-4-8-13)19-20-16(22)14-9-5-6-10-17-14/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,21)(H,20,22)/b19-12+
IUPAC Name
N-[[4-(cyclohexylamino)-4-oxobutan-2-ylidene]amino]pyridine-2-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(C/C(=N/NC(=O)[C]1=CC=CC=[N]=1)/C)NC1CCCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823634
ChEMBL ID 3190373
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:09:59 (hh:mm:ss)

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