C78O24 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GFDO
FormulaC78O24
IUPAC InChI Key
IQWYPPIOFFBDMJ-RADPGYFNSA-N
IUPAC InChI
InChI=1S/C78H12O24/c79-49(80)73(50(81)82)61-25-1-2-27(61)7-9-36-16-13-31(64(36,61)73)6-4(25)29-3-5-30-11-12-35-10-8(28(2)63(35)62(30,26(1)3)74(63,51(83)84)52(85)86)34(7)67-37(9)19-21-46-22-20(38(10)68(46,67)76(67,55(91)92)56(93)94)40(12)69-39(11)14-17-43-18-15(33(6)65(29)66(43,32(5)14)75(65,53(87)88)54(89)90)41(13)70-45(18)23-24(47(21)71(70,42(16)19)78(70,59(99)100)60(101)102)48(22)72(69,44(17)23)77(69,57(95)96)58(97)98/h(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t61-,62-,63+,64+,65-,66+,67+,68-,69+,70+,71-,72-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1(C(=O)O)[C@@]23[C@@]41[C-]1=[C-]5c6c2c2c7c3c3c8c4c4[C-]1=[C-]1[C-]9=[C-]5[C@@]5%10c6c6c2[C@@]2%11[C@]%12(c7c7c3[C@@]3%13c8c8c4[C@]4%14[C@@]1(c1c9c9[C@]5(C%10(C(=O)O)C(=O)O)c5c6c2c2c6c%12c7c7[C@]3(C%13(C(=O)O)C(=O)O)c3c8c%14c8c1c1c9c5c2[C@@]25c6c7c3c8[C@@]12C5(C(=O)O)C(=O)O)C4(C(=O)O)C(=O)O)C%11(C(=O)O)C(=O)O
Number of atoms102
Net Charge-12
Forcefieldmultiple
Molecule ID335514
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:09:11 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation