C16H20N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EHQE
FormulaC16H20N4O4
IUPAC InChI Key
WQRYGEVOJQNBBG-GZTJUZNOSA-N
IUPAC InChI
InChI=1S/C16H21N4O4/c21-15(18-13-7-2-1-3-8-13)10-16(22)19-17-11-12-6-4-5-9-14(12)20(23)24/h4-6,9,11,13H,1-3,7-8,10H2,(H,18,21)(H,19,22)(H,23,24)/b17-11+
IUPAC Name
N-cyclohexyl-N'-[(2-nitrophenyl)methylideneamino]propanediamide
Common Name
Canonical SMILES (Daylight)
O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1[N+](=O)[O-]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823650
ChEMBL ID 3190667
Visibility Public
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1H NMR Spectrum

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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 Time3:49:47 (hh:mm:ss)

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