C35H64N2O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QKHE
FormulaC35H64N2O11
IUPAC InChI Key
DQTMFMWFJAYPQU-SVBPBHIXSA-N
IUPAC InChI
InChI=1S/C35H64N2O11/c1-32(2,28(38)44-18-16-36(9)10)24-34(5,6)30(40)46-22-20-42-26-14-13-15-27(48-26)43-21-23-47-31(41)35(7,8)25-33(3,4)29(39)45-19-17-37(11)12/h26-27H,13-25H2,1-12H3/t26-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CCOC(=O)C(CC(C(=O)OCCO[C@@H]1CCC[C@H](O1)OCCOC(=O)C(CC(C(=O)OCCN(C)C)(C)C)(C)C)(C)C)(C)C)C
Number of atoms112
Net Charge0
Forcefieldmultiple
Molecule ID344833
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.

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Data

Current Processing StateCompleted
Total Processing Time0:25:45 (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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