(2S,2'S)-2,2'-[2,2-Propanediylbis(4,1-phenyleneoxymethylene)]dioxirane | C21H24O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FXXT
FormulaC21H24O4
IUPAC InChI Key
LCFVJGUPQDGYKZ-WOJBJXKFSA-N
IUPAC InChI
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3/t19-,20-/m1/s1
IUPAC Name
(2S)-2-[[4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane
Common Name(2S,2'S)-2,2'-[2,2-Propanediylbis(4,1-phenyleneoxymethylene)]dioxirane
Canonical SMILES (Daylight)
C1O[C@@H]1COc1ccc(cc1)C(c1ccc(OC[C@H]2OC2)cc1)(C)C
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID309361
ChemSpider ID5362128
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 Time5 days, 1:25:07 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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Calculated Solvation Free Energy

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