C36H68N2O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QMP7
FormulaC36H68N2O11
IUPAC InChI Key
UTQBQCLZHYTDCK-WUFINQPMSA-N
IUPAC InChI
InChI=1S/C36H68N2O11/c1-27(44-21-23-48-31(42)35(6,7)25-33(2,3)29(40)46-19-17-37(10)11)15-14-16-28(39)45-22-24-49-32(43)36(8,9)26-34(4,5)30(41)47-20-18-38(12)13/h27-28,39H,14-26H2,1-13H3/t27-,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CCOC(=O)C(CC(C(=O)OCCO[C@H](CCC[C@@H](OCCOC(=O)C(CC(C(=O)OCCN(C)C)(C)C)(C)C)O)C)(C)C)(C)C)C
Number of atoms117
Net Charge0
Forcefieldmultiple
Molecule ID344828
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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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 Time0:12:03 (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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