C52H76S5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P538
FormulaC52H76S5
IUPAC InChI Key
NOVDOLTXBDTEGJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C52H76S5/c1-8-13-18-23-28-40-34-45(54-39(40)7)50-42(30-25-20-15-10-3)36-47(56-50)52-44(32-27-22-17-12-5)37-48(57-52)51-43(31-26-21-16-11-4)35-46(55-51)49-41(33-38(6)53-49)29-24-19-14-9-2/h33-37H,8-32H2,1-7H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc(sc1c1cc(c(s1)c1cc(c(s1)C)CCCCCC)CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)C
Number of atoms133
Net Charge0
Forcefieldmultiple
Molecule ID23088
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 Time0:21:19 (hh:mm:ss)

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