C19H20O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1EZX
FormulaC19H20O4S
IUPAC InChI Key
CDKHSZIFDFCQIW-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C19H20O4S/c1-21-16-9-11-5-8-15(20)14-10-12(24-4)6-7-13(14)17(11)19(23-3)18(16)22-2/h5-10,15,20H,1-4H3/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSc1ccc2c(c1)[C@@H](O)C=Cc1c2c(OC)c(c(c1)OC)OC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769388
ChEMBL ID 296581
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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Fragment-Based Charges

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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) 2000 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 Time2:21:52 (hh:mm:ss)

Calculated Solvation Free Energy

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