C37H44O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)6RU5
FormulaC37H44O11
IUPAC InChI Key
MUBZMXKQZWZOOO-MPFGFTFXSA-N
IUPAC InChI
InChI=1S/C37H44O11/c1-42-31-7-5-6-8-32(31)46-27(21-38)16-25-10-13-34(36(19-25)44-3)48-29(23-40)17-26-11-14-33(37(20-26)45-4)47-28(22-39)15-24-9-12-30(41)35(18-24)43-2/h5-14,18-20,27-29,38-41H,15-17,21-23H2,1-4H3/t27-,28-,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H](Oc1ccc(cc1OC)C[C@@H](Oc1ccccc1OC)CO)Cc1ccc(c(c1)OC)O[C@H](Cc1ccc(c(c1)OC)O)CO
Number of atoms92
Net Charge0
Forcefieldmultiple
Molecule ID330613
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.

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Data

Current Processing StateCompleted
Total Processing Time0:04:13 (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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