C32H52N4O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XDZA
FormulaC32H52N4O10
IUPAC InChI Key
QPRLLKUAUMTHGL-HAJZQCNJSA-N
IUPAC InChI
InChI=1S/C32H52N4O10/c1-17(2)15-24(32(7,44)21(6)37)34-29(40)25(19(4)45-8)36-30(41)26(20(5)46-9)35-28(39)18(3)27(38)33-23(31(42)43)16-22-13-11-10-12-14-22/h10-14,17-21,23-26,37,44H,15-16H2,1-9H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)(H,42,43)/t18-,19-,20+,21-,23-,24-,25-,26-,32+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](O)[C@@](O)([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@H](OC)C)[C@@H](OC)C)CC(C)C)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID330916
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 Time0:13:01 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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