C9H7Br4N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)57V1
FormulaC9H7Br4N3O
IUPAC InChI Key
VGWTUULSFJVMQH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H8Br4N3O/c10-3-4(11)6(13)8-7(5(3)12)15-9(16-8)14-1-2-17/h3,14-15,17H,1-2H2
IUPAC Name
2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol
Common Name
Canonical SMILES (Daylight)
OCCNC1=[N]=[C]2=C(Br)C(=C(C(=C2N1)Br)Br)Br
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID66656
ChEMBL ID 375244
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time9 days, 5:31:48 (hh:mm:ss)

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