C22H17N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EOON
FormulaC22H17N3O5
IUPAC InChI Key
SYTKKLIIJIDYAZ-LDADJPATSA-N
IUPAC InChI
InChI=1S/C22H17N3O5/c1-29-15-7-4-13(5-8-15)20(26)25-22(28)23-14-6-9-17-18(12-16-3-2-10-30-16)21(27)24-19(17)11-14/h2-12H,1H3,(H,24,27)(H2,23,25,26,28)/b18-12+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)NC(=O)Nc1ccc2c(c1)NC(=O)/C/2=C/c1ccco1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028321
ChEMBL ID 3361347
Visibility Public
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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 Time3:22:07 (hh:mm:ss)

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