C52H56S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)01GH
FormulaC52H56S
IUPAC InChI Key
YJXJDUSRCKWJTJ-GERZVQEASA-N
IUPAC InChI
InChI=1S/C52H56S/c1-7-13-27-18-19-33-39-23-31(17-11-5)36-21-29(15-9-3)35-22-30(16-10-4)37-25-40-41(53-12-6)26-38-28(14-8-2)20-32-24-34(27)43(33)50-42(32)44(38)49(40)51-47(37)45(35)46(36)48(39)52(50)51/h18-19,21-23,25,28,32,38,41H,7-17,20,24,26H2,1-6H3/t28-,32+,38-,41-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCc1c2C[C@@H]3C[C@@H](CCC)[C@H]4C[C@@H](SCC)c5cc6c(CCC)cc7c(CCC)cc8c9c7c6c6c5c4c3c3c6c9c(cc8CCC)c(cc1)c23
Number of atoms109
Net Charge0
Forcefieldmultiple
Molecule ID323964
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 Time0:08:14 (hh:mm:ss)

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