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

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GB6W
FormulaC10H9O4
IUPAC InChI Key
WZSZGUWUCMKKES-HWKANZROSA-M
IUPAC InChI
InChI=1S/C10H9O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3/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 ID248375
ChemSpider ID393368
ChEMBL ID 32749
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 18:04:08 (hh:mm:ss)

Other conformers for this molecule (1-3 of 3)

Compare All Topologies (4)RMSD Matrix (4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
35903 C10H9O4 (E)-3-(4-hydroxy-3-m ... 23 -1 ATB 10.426 Compare with
28130 C10H9O4 (E)-3-(4-hydroxy-3-m ... 23 -1 ATB 16.193 Compare with
3014 C10H9O4 (E)-3-(4-hydroxy-3-m ... 23 -1 ATB -0.163 Compare with
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Similar compounds (1-6 of 6)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
35903 C10H9O4 (E)-3-(4-hydroxy-3-m ... 23 -1 ATB
23562 C10H10O4 (E)-3-(4-hydroxy-3-m ... 24 0 ATB
32947 C10H10O4 (E)-3-(4-hydroxy-3-m ... 24 0 ATB
3014 C10H9O4 (E)-3-(4-hydroxy-3-m ... 23 -1 ATB
71006 C10H10O4 (E)-3-(4-hydroxy-3-m ... 24 0 ATB
28130 C10H9O4 (E)-3-(4-hydroxy-3-m ... 23 -1 ATB
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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