PCB-126 | C12H5Cl5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6PAL
FormulaC12H5Cl5
IUPAC InChI Key
REHONNLQRWTIFF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
IUPAC Name
1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene
Common NamePCB-126
Canonical SMILES (Daylight)
Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID701660
ChemSpider ID56775
ChEMBL ID 342696
Visibility Public
Molecule Tags

Format

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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time15:59:05 (hh:mm:ss)

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