C88H144N2S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0GWS
FormulaC88H144N2S3
IUPAC InChI Key
OSZYNAXRIMNKSB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C88H144N2S3/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-65-87(66-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)78-71-77-79(70-76(78)85-80(87)69-74(6)91-85)88(67-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3,68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)81-72-82(92-86(77)81)75-64-63-73(5)83-84(75)90-93-89-83/h63-64,69-72H,7-62,65-68H2,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(sc2c2c1cc1c3sc(cc3C(c1c2)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)c1ccc(c2c1nsn2)C)C
Number of atoms237
Net Charge0
Forcefieldmultiple
Molecule ID335769
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:54:22 (hh:mm:ss)

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