C66H86S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_WSB
FormulaC66H86S8
IUPAC InChI Key
TXWNVFBWPCVDEE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C66H86S8/c1-11-19-27-45-36-53(68-44(45)10)61-47(29-21-13-3)38-55(70-61)63-49(31-23-15-5)40-57(72-63)65-51(33-25-17-7)42-59(74-65)66-52(34-26-18-8)41-58(73-66)64-50(32-24-16-6)39-56(71-64)62-48(30-22-14-4)37-54(69-62)60-46(28-20-12-2)35-43(9)67-60/h35-42H,11-34H2,1-10H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCc1cc(sc1c1cc(c(s1)c1cc(c(s1)c1cc(c(s1)c1cc(c(s1)C)CCCC)CCCC)CCCC)CCCC)c1sc(cc1CCCC)c1sc(cc1CCCC)c1sc(cc1CCCC)C
Number of atoms160
Net Charge0
Forcefieldmultiple
Molecule ID19163
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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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 Time0:49:08 (hh:mm:ss)

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