C12HCl9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HK04
FormulaC12HCl9
IUPAC InChI Key
JFIMDKGRGPNPRQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H
IUPAC Name
1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenyl)benzene
Common Name
Canonical SMILES (Daylight)
Clc1cc(c(c(c1Cl)Cl)Cl)c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID537605
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:

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 Time3 days, 4:39:08 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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