C41H36 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XHX3
FormulaC41H36
IUPAC InChI Key
FAISSUDYISEKCS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C41H36/c1-3-5-6-7-9-29-30-18-14-23-11-10-22-12-13-25-21-27-15-17-28-24(8-4-2)20-26-16-19-31(29)39-35(26)37(28)36(27)40-34(25)32(22)33(23)38(30)41(39)40/h10-11,15-17,19-21H,3-9,12-14,18H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1c2CCc3c4c2c2c5c1ccc1c5c5c6c2c2c4c(cc3)CCc2cc6ccc5c(c1)CCC
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID361898
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:

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 Time0:10:11 (hh:mm:ss)

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