C28H28O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1JFB
FormulaC28H28O4
IUPAC InChI Key
QVGYWPYNERUZDF-XWODRAHCSA-N
IUPAC InChI
InChI=1S/C28H28O4/c1-27-11-9-23-21-7-4-20(29)15-18(21)3-6-24(23)25(27)10-13-28(27,31)12-8-17-2-5-22-19(14-17)16-32-26(22)30/h2,4-5,7,14-15,23-25,29,31H,3,6,9-11,13,16H2,1H3/t23-,24-,25+,27+,28+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#Cc1ccc2c(c1)COC2=O)C
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID303867
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 Time0:02:05 (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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