4-(2,3-Dichlorophenyl)-1-(4-methylbenzyl)-1H-imidazole | C17H14Cl2N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HYHA
FormulaC17H14Cl2N2
IUPAC InChI Key
XJQKBEOHZKOHPX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15Cl2N2/c1-12-5-7-13(8-6-12)9-21-10-16(20-11-21)14-3-2-4-15(18)17(14)19/h2-8,11H,9-10H2,1H3
IUPAC Name
Common Name4-(2,3-Dichlorophenyl)-1-(4-methylbenzyl)-1H-imidazole
Canonical SMILES (Daylight)
c1c(Cl)c(c(cc1)C1=[N]=CN(C1)Cc1ccc(cc1)C)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306511
ChemSpider ID5022313
ChEMBL ID 293255
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:43:46 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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