(E)-p-coumaricacid | C9H7O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AGEB
FormulaC9H7O3
IUPAC InChI Key
MBHCBIWSULPKIK-ZZXKWVIFSA-M
IUPAC InChI
InChI=1S/C9H7O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H/b6-3+
IUPAC Name
3-(4-hydroxyphenyl)prop-2-enoic acid (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Common Name(E)-p-coumaricacid
Canonical SMILES (Daylight)
OC(=O)/C=C/c1ccc(cc1)O
Number of atoms19
Net Charge-1
Forcefieldmultiple
Molecule ID248374
ChemSpider ID553148
ChEMBL ID 66879
PDB hetId HC4
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, 19:22:06 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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