C43H32OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SO77
FormulaC43H32OS
IUPAC InChI Key
IFZJBXIURWJGCO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C43H34OS/c1-3-5-6-7-9-22-17-30-32(44)20-25-19-31-40-37-27(28-14-15-45-43(28)31)13-11-23-16-21(8-4-2)29-18-24-10-12-26(22)36-34(24)41(38(29)33(23)37)42(40)35(25)39(30)36/h10-18,20,23,44H,3-9,19H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc2c(O)cc3c4c2c2c1ccc1c2c2c4c4c(C3)c3sccc3c3c4c4c2c(c1)C(=C[C@H]4C=C3)CCC
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID366299
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 Time0:09:01 (hh:mm:ss)

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