C22H28 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EH4Z
FormulaC22H28
IUPAC InChI Key
CLRHFAMMZFURPE-PUZFROQSSA-N
IUPAC InChI
InChI=1S/C22H28/c1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h5-6,9-10,13-16,18,20H,3-4,7-8,11-12H2,1-2H3/t18-,20+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@@H](CC1)c1ccc(cc1)c1ccc(cc1)C
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID1670881
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 Time1:53:29 (hh:mm:ss)

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Calculated Solvation Free Energy

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