C21H20O9S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4JCX
FormulaC21H20O9S
IUPAC InChI Key
ILIQANXYUAJYPM-SHLUBOEFSA-N
IUPAC InChI
InChI=1S/C21H20O9S/c1-27-18-11-13(4-9-17(18)24)3-7-15(22)12-16(23)8-5-14-6-10-19(25)21(28-2)20(14)29-31(26)30-21/h3-11,20,24-25H,12H2,1-2H3/b7-3+,8-5+/t20-,21+,31-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=CC=C(/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)[C@@H]2[C@]1(O[S@](=O)O2)OC
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID327102
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 Time0:04:48 (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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