C21H22O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1X6M
FormulaC21H22O5
IUPAC InChI Key
RETRVWFVEFCGOK-RMKNXTFCSA-N
IUPAC InChI
InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+
IUPAC Name
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Common Name
Canonical SMILES (Daylight)
COc1c(/C=C/C(=O)c2ccc(c(c2)CC=C(C)C)O)ccc(c1O)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID535456
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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Topology History

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:08:52 (hh:mm:ss)

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Calculated Solvation Free Energy

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