C20H22O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UEN8
FormulaC20H22O5
IUPAC InChI Key
VGJPYVAITCXTLU-IZZDOVSWSA-N
IUPAC InChI
InChI=1S/C20H22O5/c1-3-24-12-13-25-16-7-4-15(5-8-16)6-11-19(21)18-10-9-17(23-2)14-20(18)22/h4-11,14,22H,3,12-13H2,1-2H3/b11-6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOCCOc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)OC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022821
ChEMBL ID 2408094
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 (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
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 Time1:16:05 (hh:mm:ss)

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