C48H16Cl8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y7ZQ
FormulaC48H16Cl8
IUPAC InChI Key
JUNDOCVQMZSWQE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H16Cl8/c49-17-9-25-33-27-11-19(51)15-31(55)37(27)41-23-7-3-4-8-24(23)42-38-28(12-20(52)16-32(38)56)34-26-10-18(50)14-30(54)36(26)40-22-6-2-1-5-21(22)39(35(25)29(53)13-17)45-43(33)47(41)48(42)44(34)46(40)45/h1-16H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cc(Cl)c2c(c1)c1c3c4c2c2ccccc2c2c4c4c5c3c(c3c1cc(Cl)cc3Cl)c1c(c5c3c(c4c4c2c(Cl)cc(c4)Cl)cc(cc3Cl)Cl)cccc1
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID327817
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 Time3:48:13 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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