C42H34 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7WB7
FormulaC42H34
IUPAC InChI Key
GNZPMUGIXILICS-XMMPIXPASA-N
IUPAC InChI
InChI=1S/C42H36/c1-3-5-6-7-11-24-22-33-31-15-9-13-26-21-25-12-8-14-30-32-19-18-29-23(10-4-2)20-27-16-17-28(24)38-36(27)37(29)39(32)42(40(33)38)41(34(25)30)35(26)31/h8-9,12-20,24H,3-7,10-11,21-22H2,1-2H3/t24-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC[C@@H]1Cc2c3cccc4c3c3c5c2c2c1ccc1c2c2c5c(c5c3c(C4)ccc5)ccc2c(c1)CCC
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID363426
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:10:11 (hh:mm:ss)

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