C20H22O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SZA9
FormulaC20H22O6
IUPAC InChI Key
YYJLJJZPMKPCDT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H22O6/c1-3-4-17-18(10-9-16(13(2)21)20(17)24)26-11-14-5-7-15(8-6-14)25-12-19(22)23/h5-10,24H,3-4,11-12H2,1-2H3,(H,22,23)
IUPAC Name
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]acetic acid
Common Name
Canonical SMILES (Daylight)
CCCc1c(OCc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049247
ChEMBL ID 422202
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:42:03 (hh:mm:ss)

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