C102H60O24 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DFLR
FormulaC102H60O24
IUPAC InChI Key
PIWVZACBVRVXAL-DTLFPTSFSA-N
IUPAC InChI
InChI=1S/C102H60O24/c1-13-115-73(103)97(74(104)116-14-2)85-49-25-26-50-30-32-52(86(50,85)97)28-27-51(85)31-29(49)57-33-37-61-41-43-63-39-35(59(31)91(63)89(57,61)100(91,79(109)121-19-7)80(110)122-20-8)55(27)88-56(28)36-40-64-44-42-62-38-34(58(30)90(62)92(64,60(32)36)101(90,81(111)123-21-9)82(112)124-22-10)54(26)87(53(25)33)93(98(87,75(105)117-15-3)76(106)118-16-4)65(37)45-46(66(38)93)70(42)96-72(44)48-47(67(39)94(88,68(40)48)99(88,77(107)119-17-5)78(108)120-18-6)71(43)95(96,69(41)45)102(96,83(113)125-23-11)84(114)126-24-12/h13-24H2,1-12H3/t85-,86+,87-,88+,89-,90+,91+,92-,93+,94-,95+,96-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1(C(=O)OCC)[C@]23[C@]41c1c5[C-]6=[C-]2[C-]2=[C-]7[C-]8=[C-]6[C@]69c5c5c%10c1c1c4c4c%11c3c2c2c3c%11[C@@]%11%12c4c4c1[C@@]1%13[C@]%10(c%10c5c5[C@@]9(C6(C(=O)OCC)C(=O)OCC)c6c8c8[C@]97[C@@]2(C9(C(=O)OCC)C(=O)OCC)c2c3c3[C@@]%12(C%11(C(=O)OCC)C(=O)OCC)c7c4c%13c4c%10c9c5c6c5c8c2c2c3c7c4[C@]39[C@]52C3(C(=O)OCC)C(=O)OCC)C1(C(=O)OCC)C(=O)OCC
Number of atoms186
Net Charge0
Forcefieldmultiple
Molecule ID335504
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1:12:12 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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