C29H40 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3EYP
FormulaC29H40
IUPAC InChI Key
QLIAHQNEUCHJIA-IHHOGKELSA-N
IUPAC InChI
InChI=1S/C29H40/c1-3-5-23-8-12-25(13-9-23)27-16-20-29(21-17-27)28-18-14-26(15-19-28)24-10-6-22(4-2)7-11-24/h14-25H,3-13H2,1-2H3/t22-,23-,24+,25+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@@H](CC1)c1ccc(cc1)c1ccc(cc1)[C@@H]1CC[C@@H](CC1)CC
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID1670857
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 Time0:04:28 (hh:mm:ss)

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Calculated Solvation Free Energy

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