(5-Amino-1-methyl-1H-benzimidazol-2-yl)methanol | C9H11N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z28P
FormulaC9H11N3O
IUPAC InChI Key
PREGLMCHBSZFQX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H12N3O/c1-12-8-3-2-6(10)4-7(8)11-9(12)5-13/h2-3,13H,4-5,10H2,1H3
IUPAC Name
(5-amino-1-methylbenzimidazol-2-yl)methanol
Common Name(5-Amino-1-methyl-1H-benzimidazol-2-yl)methanol
Canonical SMILES (Daylight)
OCC1=[N]=[C]2=CC(=CC=C2N1C)N
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID69293
ChemSpider ID757660
ChEMBL ID 1728518
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

The request failed:

X-Ray - Docking Files

The request failed:

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 Time10 days, 17:04:47 (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