C32H26N2O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IJ51
FormulaC32H26N2O8
IUPAC InChI Key
RFWZOAZAZDNZEU-WBWMHPCXSA-N
IUPAC InChI
InChI=1S/C32H26N2O8/c1-40-25-16-18(8-12-21(25)35)10-14-23(37)28-24(15-11-19-9-13-22(36)26(17-19)41-2)42-31-29(30(38)33-32(39)34-31)27(28)20-6-4-3-5-7-20/h3-17,27,35-36H,1-2H3,(H2,33,34,38,39)/b14-10+,15-11+/t27-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1O)/C=C/C(=O)C1=C(/C=C/c2ccc(c(c2)OC)O)Oc2c([C@@H]1c1ccccc1)c(=O)[nH]c(=O)[nH]2
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID332015
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 Time0:04:11 (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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