C34H74N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T9ZA
FormulaC34H74N2
IUPAC InChI Key
OYXZYFLSWMKADN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C34H74N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-35(3,4)33-34-36(5,6)32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-34H2,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCC[N](CC[N](CCCCCCCCCCCCCC)(C)C)(C)C
Number of atoms110
Net Charge2
Forcefieldmultiple
Molecule ID328180
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 Time0:02:02 (hh:mm:ss)

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Calculated Solvation Free Energy

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