C36H48 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JO1Y
FormulaC36H48
IUPAC InChI Key
PAEIIHLNAPQKJH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C36H48/c1-5-9-11-12-14-18-27-20-22-32-33(23-27)30(16-8-4)26-36-34-24-28(17-13-10-6-2)19-21-31(34)29(15-7-3)25-35(32)36/h19-26H,5-18H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCc1ccc2c(c1)c(CCC)cc1c2cc(CCC)c2c1cc(cc2)CCCCC
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID298951
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:03:53 (hh:mm:ss)

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Calculated Solvation Free Energy

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