C29H54N2O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EQD0
FormulaC29H54N2O10
IUPAC InChI Key
QZXRVTXGEFVOIA-URLMMPGGSA-N
IUPAC InChI
InChI=1S/C29H54N2O10/c1-26(2,22(34)38-15-11-30(7)8)19-29(6,25(37)41-18-14-33)21-28(5,24(36)39-16-12-31(9)10)20-27(3,4)23(35)40-17-13-32/h32-33H,11-21H2,1-10H3/t28-,29+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOC(=O)[C@](CC(C(=O)OCCN(C)C)(C)C)(C[C@@](C(=O)OCCN(C)C)(CC(C(=O)OCCO)(C)C)C)C
Number of atoms95
Net Charge0
Forcefieldmultiple
Molecule ID344824
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 Time0:12:11 (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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