C21H18O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5RDD
FormulaC21H18O3S
IUPAC InChI Key
AOGNZYDBOWZMSJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18O3S/c22-18-13-20(16-7-11-25-14-16)24-19-5-4-15(12-17(18)19)6-10-21(23)8-2-1-3-9-21/h4-5,7,11-14,23H,1-3,8-9H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1cc(oc2c1cc(C#CC1(O)CCCCC1)cc2)c1cscc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734416
ChEMBL ID 1704810
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:

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Data

Current Processing StateCompleted
Total Processing Time2:32:06 (hh:mm:ss)

Calculated Solvation Free Energy

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