C13H12Cl2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1MP5
FormulaC13H12Cl2O5S
IUPAC InChI Key
FUWFIKKYXNAMBY-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C13H14Cl2O5S/c14-9-2-1-8(10(15)5-9)3-4-21-7-13(20,12(18)19)6-11(16)17/h1-2,5,20H,3-4,6-7H2,(H,16,17)(H,18,19)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C[C@@](C(=O)O)(CSCCc1ccc(cc1Cl)Cl)O
Number of atoms33
Net Charge-2
Forcefieldmultiple
Molecule ID309235
ChEMBL ID 121352
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time7 days, 7:25:26 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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