C34H68N2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6P55
FormulaC34H68N2O6
IUPAC InChI Key
CUSCLSFTIYYAQY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C34H68N2O6/c1-6-9-11-13-15-17-19-21-23-25-27-31(39)35(4,29-37)33(34(41)42-8-3)36(5,30-38)32(40)28-26-24-22-20-18-16-14-12-10-7-2/h33,37-38H,6-30H2,1-5H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCC(=O)[N](C([N](C(=O)CCCCCCCCCCCC)(CO)C)C(=O)OCC)(CO)C
Number of atoms110
Net Charge2
Forcefieldmultiple
Molecule ID1156733
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 Time0:09:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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