(5-bromobenzo[b]furan-2-yl)methylamine | C9H8BrNO | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JX7C
FormulaC9H8BrNO
IUPAC InChI Key
UOODONZLFBRQNV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H8BrNO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5,11H2
IUPAC Name
(5-bromo-1-benzofuran-2-yl)methanamine
Common Name(5-bromobenzo[b]furan-2-yl)methylamine
Canonical SMILES (Daylight)
NCc1cc2c(o1)ccc(c2)Br
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID50964
ChemSpider ID2074415
ChEMBL ID 3358220
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 Time1 day, 4:02:02 (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