C18H18N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IXP4
FormulaC18H18N4O4
IUPAC InChI Key
CRQYGHDOMCMKLL-AYKLPDECSA-N
IUPAC InChI
InChI=1S/C18H18N4O4/c1-11(13-5-3-7-15(23)9-13)19-21-17(25)18(26)22-20-12(2)14-6-4-8-16(24)10-14/h3-10,23-24H,1-2H3,(H,21,25)(H,22,26)/b19-11+,20-12+
IUPAC Name
N,N'-bis[1-(3-hydroxyphenyl)ethylideneamino]oxamide
Common Name
Canonical SMILES (Daylight)
Oc1cccc(c1)/C(=N/NC(=O)C(=O)N/N=C(/c1cccc(c1)O)\C)/C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823656
ChEMBL ID 3190899
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:14:05 (hh:mm:ss)

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