C19H18O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HXR6
FormulaC19H18O5S
IUPAC InChI Key
BAIAENYXADQZDS-BQYQJAHWSA-N
IUPAC InChI
InChI=1S/C19H18O5S/c1-21-15-6-4-5-12(19(15)23-3)7-8-14(20)13-9-18-17(24-11-25-18)10-16(13)22-2/h4-10H,11H2,1-3H3/b8-7+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(cccc1OC)/C=C/C(=O)c1cc2SCOc2cc1OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755077
ChEMBL ID 3355834
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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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:

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Data

Current Processing StateCompleted
Total Processing Time2:46:03 (hh:mm:ss)

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