C21H22O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8FEM
FormulaC21H22O5
IUPAC InChI Key
HPTGYLMRRFUAMW-DHZHZOJOSA-N
IUPAC InChI
InChI=1S/C21H22O5/c1-3-5-18-19(10-9-17(14(2)22)21(18)25)26-13-16-7-4-6-15(12-16)8-11-20(23)24/h4,6-12,25H,3,5,13H2,1-2H3,(H,23,24)/b11-8+
IUPAC Name
(E)-3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]prop-2-enoic acid
Common Name
Canonical SMILES (Daylight)
CCCc1c(OCc2cccc(c2)/C=C/C(=O)O)ccc(c1O)C(=O)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049269
ChEMBL ID 167704
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:36:05 (hh:mm:ss)

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