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

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GB6W
(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)
Number of atoms23
Net Charge-1
Molecule ID248375
ChemSpider ID393368
ChEMBL ID 32749
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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) 1000 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.



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
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
35903 C10H9O4 (E)-3-(4-hydroxy-3-m ... 23 -1 ATB 10.426 Compare with
Previous Page Next Page

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
Previous Page Next Page

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation