C14H28N2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)XL4J
FormulaC14H28N2O6
IUPAC InChI Key
NKCNBCLFKUAGFW-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C14H28N2O6/c1-20-8-9-22-11-10-21-7-5-13(17)16-6-3-2-4-12(15)14(18)19/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCC(=O)NCCCC[C@@H](C(=O)O)N
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID248361
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 23:51:14 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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