C38H57N3O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PJXM
FormulaC38H57N3O13
IUPAC InChI Key
BZRHXBCQNAHLNE-SDZGCHGRSA-N
IUPAC InChI
InChI=1S/C38H59N3O13/c1-30(38(43)45-4)37(54-31(2)42)35-8-6-32-27-34(7-5-33(32)28-35)36-29-41(40-39-36)9-10-46-13-14-48-17-18-50-21-22-52-25-26-53-24-23-51-20-19-49-16-15-47-12-11-44-3/h5-8,27-28,30,37,40H,9-26,29H2,1-4H3/t30-,37+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOCCN1CC(=NN1)c1ccc2c(c1)ccc(c2)[C@H](OC(=O)C)[C@H](C)C(=O)OC
Number of atoms111
Net Charge0
Forcefieldmultiple
Molecule ID310809
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) 1000 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 Time0:24:07 (hh:mm:ss)

ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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