C40H48O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K5V1
FormulaC40H48O12
IUPAC InChI Key
LPFJIENPNMJORN-MRJJMZNPSA-N
IUPAC InChI
InChI=1S/C40H48O12/c1-46-37-20-27(7-11-33(37)45)16-30(23-42)51-35-13-9-29(22-39(35)48-3)18-32(25-44)52-36-14-10-28(21-40(36)49-4)17-31(24-43)50-34-12-8-26(6-5-15-41)19-38(34)47-2/h5-14,19-22,30-32,41-45H,15-18,23-25H2,1-4H3/b6-5+/t30-,31-,32-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC/C=C/c1ccc(c(c1)OC)O[C@H](Cc1ccc(c(c1)OC)O[C@H](Cc1ccc(c(c1)OC)O[C@H](Cc1ccc(c(c1)OC)O)CO)CO)CO
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID330561
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 Time0:10:22 (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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