C56H24O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5T0F
FormulaC56H24O4
IUPAC InChI Key
VQDQVNBCYAKCQL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C56H30O4/c1-2-14-26-25(13-1)37-41-29-17-5-9-21-33(29)57-53(41)51-49-45(37)46-38(26)42-30-18-6-10-22-34(30)58-54(42)52-50(46)48-40(44-32-20-8-12-24-36(32)60-56(44)52)28-16-4-3-15-27(28)39(47(48)49)43-31-19-7-11-23-35(31)59-55(43)51/h1-24,37-40,51-52H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc2c(c1)[C@@H]1c3c4[C@H]2c2c([C@H]5c4c4c6c3[C@H](c3c1c1ccccc1o3)c1oc3c(c1[C@@H]6c1c([C@@H]4c4c5oc5c4cccc5)cccc1)cccc3)oc1c2cccc1
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID327822
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 Time0:08:34 (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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