C95H50O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)59EI
FormulaC95H50O20
IUPAC InChI Key
JMQRHGZUWCCCGC-FXUKMBDVSA-N
IUPAC InChI
InChI=1S/C95H50O20/c1-11-106-71(96)91(72(97)107-12-2)81-51-27-23-21-22-24-28(27)52(81)36-40-60-44-46-62-42-38-54-30(26(22)34-32(24)56(36)84(60)86(62,58(34)38)94(84,77(102)112-17-7)78(103)113-18-8)29-25(21)33-31(23)55-35(51)39-59-43-45-61-41-37(57(33)85(61)83(55,59)93(85,75(100)110-15-5)76(101)111-16-6)53(29)82(54)88(92(82,73(98)108-13-3)74(99)109-14-4)65(41)49-50(66(42)88)70(46)90-68(44)48-47(63(39)87(81,91)64(40)48)67(43)89(90,69(45)49)95(90,79(104)114-19-9)80(105)115-20-10/h11-20H2,1-10H3/t81-,82+,83-,84+,85+,86-,87+,88-,89+,90-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1(C(=O)OCC)[C@]23[C@@]41c1c5c6c3c3c7c2c2c8c4c4c1c1c9c5[C@@]5%10c6c6c3[C@]3%11[C@]%12(c7c7c2[C@@]2%13c8c8c4[C@]4%14[C@@]1(c1c9c9[C@]5(C%10(C(=O)OCC)C(=O)OCC)c5c6c%11c6c%10c%12c7c7[C@]2(C%13(C(=O)OCC)C(=O)OCC)c2c8c%14c8c1c1c9c5c6c5c%10c7c2c8c15)C4(C(=O)OCC)C(=O)OCC)C3(C(=O)OCC)C(=O)OCC
Number of atoms165
Net Charge0
Forcefieldmultiple
Molecule ID335505
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 Time0:49:39 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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