C22H32O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R2WT
FormulaC22H32O6
IUPAC InChI Key
WOAJRDGKRNFRQK-NBWWYAEDSA-N
IUPAC InChI
InChI=1S/C22H32O6/c23-18(12-10-16-7-3-1-4-8-16)13-11-17-15-19(22(27)21(17)26)28-14-6-2-5-9-20(24)25/h1,3-4,6-8,14,17-19,21-23,26-27H,2,5,9-13,15H2,(H,24,25)/b14-6+/t17-,18+,19-,21+,22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](CCc1ccccc1)CC[C@@H]1C[C@H]([C@H]([C@H]1O)O)O/C=C/CCCC(=O)O
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID341150
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 Time0:08:02 (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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