3-(2-Bromoethyl)phenol | C8H9BrO | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PSNC
FormulaC8H9BrO
IUPAC InChI Key
PFGNESVRGGEZCB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H9BrO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5H2
IUPAC Name
3-(2-Bromoethyl)phenol
Common Name3-(2-Bromoethyl)phenol
Canonical SMILES (Daylight)
BrCCc1cccc(c1)O
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID46228
ChemSpider ID497594
ChEMBL ID 55537
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 Time15 days, 16:49:27 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use