C41H36S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7ZKW
FormulaC41H36S
IUPAC InChI Key
CBQWXJIYVTXHHR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C41H38S/c1-4-7-9-11-28-29-18-19-33(42-6-3)32-22-27-21-31-23(10-8-5-2)12-14-25-20-26-15-13-24-16-17-30(28)39-35(24)36(26)40(34(25)31)37(27)41(39)38(29)32/h12-22,28,34H,4-11H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@H]1c2ccc(c3c2c2c4c1ccc1c4c4c5c2c(c3)cc2[C@@H]5c(cc4cc1)ccc2CCCC)SCC
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID2051288
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 (ωB97X/6-31G*) DFT (ωB97X/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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:15:09 (hh:mm:ss)

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