C21H35Cl7O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LACC
FormulaC21H35Cl7O7
IUPAC InChI Key
IAPCXICJBVPXAV-JOKHQGGGSA-N
IUPAC InChI
InChI=1S/C21H35Cl7O7/c22-1-15(10-31-19(5-26)12-33-17(3-24)8-29)16(2-23)11-32-20(6-27)14-35-21(7-28)13-34-18(4-25)9-30/h3,15-16,18-21,29-30H,1-2,4-14H2/b17-3-/t15-,16-,18+,19-,20-,21+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC[C@H](OC[C@H](CCl)[C@@H](CCl)CO[C@@H](CCl)CO/C(=C\Cl)/CO)CO[C@@H](CO[C@@H](CO)CCl)CCl
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID331625
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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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 Time0:06:18 (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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