C36H76N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)GLOM
FormulaC36H76N3O3
IUPAC InChI Key
QZSMJYQEQOIRHF-PGUFJCEWSA-N
IUPAC InChI
InChI=1S/C36H76N3O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-41-34-35(33-38-36(40)37-29-30-39(3)4)42-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,39H,5-34H2,1-4H3,(H2,37,38,40)/t35-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCOC[C@@H](CNC(=O)NCC[NH+](C)C)OCCCCCCCCCCCCCC
Number of atoms118
Net Charge1
Forcefieldmultiple
Molecule ID304133
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 Time2:36:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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