C22H17NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z6ZG
FormulaC22H17NO6
IUPAC InChI Key
ZQHJSJICWHXAFG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H17NO6/c1-13-18(23-20(28-13)14-5-3-2-4-6-14)9-10-27-16-8-7-15-11-17(21(24)25)22(26)29-19(15)12-16/h2-8,11-12H,9-10H2,1H3,(H,24,25)
IUPAC Name
7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)c1cc2ccc(cc2oc1=O)OCC[C]1=[N]=C(OC=1C)c1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907775
ChEMBL ID 87133
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 Time5:50:04 (hh:mm:ss)

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