(E)-Ferulicacid | C10H9O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FER
FormulaC10H9O4
IUPAC InChI Key
KSEBMYQBYZTDHS-HWKANZROSA-N
IUPAC InChI
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
IUPAC Name
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Common Name(E)-Ferulicacid
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)O)ccc1O
Number of atoms23
Net Charge-1
Forcefieldmultiple
Molecule ID3014
ChemSpider ID393368
ChEMBL ID 32749
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 Time13:09:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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