C75H92O61 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MML7
FormulaC75H92O61
IUPAC InChI Key
FZSBPBQZDQMYRO-HVKKXNSXSA-N
IUPAC InChI
InChI=1S/C75H92O61/c1-31(61(92)93)122-47(78)17-108-63(95)33(3)124-49(80)19-110-65(97)35(5)126-51(82)21-112-67(99)37(7)128-53(84)23-114-69(101)39(9)130-55(86)25-116-71(103)41(11)132-57(88)27-118-73(105)43(13)134-59(90)29-120-75(107)45(15)136-60(91)30-121-74(106)44(14)135-58(89)28-119-72(104)42(12)133-56(87)26-117-70(102)40(10)131-54(85)24-115-68(100)38(8)129-52(83)22-113-66(98)36(6)127-50(81)20-111-64(96)34(4)125-48(79)18-109-62(94)32(2)123-46(77)16-76/h31-45,76H,16-30H2,1-15H3,(H,92,93)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms228
Net Charge0
Forcefieldmultiple
Molecule ID539304
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 2000 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 Time5:11:09 (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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation