2-Chloro-N-[2-(4-methylphenyl)-1H-benzimidazol-5-yl]acetamide | C16H14ClN3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OL8M
FormulaC16H14ClN3O
IUPAC InChI Key
SRFGGHIUIWCCAW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15ClN3O/c1-10-2-4-11(5-3-10)16-19-13-7-6-12(8-14(13)20-16)18-15(21)9-17/h2-7,19H,8-9H2,1H3,(H,18,21)
IUPAC Name
Common Name2-Chloro-N-[2-(4-methylphenyl)-1H-benzimidazol-5-yl]acetamide
Canonical SMILES (Daylight)
C(Cl)C(=O)NC1=CC=C2C(=[N]=C(c3ccc(cc3)C)N2)C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332753
ChemSpider ID26629899
ChEMBL ID 1812374
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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Topology History

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 Time1 day, 16:25:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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