2-Ethoxyphenol | C8H10O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OZ02
FormulaC8H10O2
IUPAC InChI Key
MOEFFSWKSMRFRQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3
IUPAC Name
2-Ethoxyphenol
Common Name2-Ethoxyphenol
Canonical SMILES (Daylight)
CCOc1ccccc1O
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID1640290
ChemSpider ID60121
ChEMBL ID 225436
PDB hetId 261
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:52:03 (hh:mm:ss)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation