C48H34O9S9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FQD3
FormulaC48H34O9S9
IUPAC InChI Key
JLPFHNGXSNWYMR-BVNRCNEQSA-N
IUPAC InChI
InChI=1S/C48H34O9S9/c49-58-33-1-5-35(6-2-33)60(51)37-9-13-39(14-10-37)62(53)41-17-21-43(22-18-41)64(55)45-25-29-47(30-26-45)66(57)48-31-27-46(28-32-48)65(56)44-23-19-42(20-24-44)63(54)40-15-11-38(12-16-40)61(52)36-7-3-34(59-50)4-8-36/h1-32,58-59H/t60-,61+,62-,63+,64-,65+,66-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=Sc1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)S=O
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID719494
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 Time0:22:27 (hh:mm:ss)

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Calculated Solvation Free Energy

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