C13H11ClNO4S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)250U
FormulaC13H11ClNO4S2
IUPAC InChI Key
HYSGRNHBOPIFCP-SNVBAGLBSA-M
IUPAC InChI
InChI=1S/C13H11ClNO4S2/c14-11-6-7-13(20-11)21(18,19)15-10(8-12(16)17)9-4-2-1-3-5-9/h1-7,10,15H,8H2/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C[C@H](c1ccccc1)NS(=O)(=O)c1ccc(s1)Cl
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID248491
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 Time34 days, 22:59:59 (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

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