C48H12Cl12 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VCCA
FormulaC48H12Cl12
IUPAC InChI Key
QUPJAVHFIXVYPQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H12Cl12/c49-21-9-17-25-19-11-23(51)43(55)47(59)33(19)29-15-7-3-4-8-16(15)30-34-20(12-24(52)44(56)48(34)60)26-18-10-22(50)42(54)46(58)32(18)28-14-6-2-1-5-13(14)27(31(17)45(57)41(21)53)37-35(25)39(29)40(30)36(26)38(28)37/h1-12H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1c(Cl)c2c(cc1Cl)c1c3cc(Cl)c(Cl)c(Cl)c3c3c4c1c1c2c2ccccc2c2c5c(Cl)c(Cl)c(Cl)cc5c5c6cc(Cl)c(Cl)c(Cl)c6c(c4c5c12)c1c3cccc1
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID327818
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time3:49:51 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation