C120H158O60 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZA30
FormulaC120H158O60
IUPAC InChI Key
VDPDMZHOTLFESK-UXQZDERQSA-N
IUPAC InChI
InChI=1S/C120H182O60/c1-61(62(121)122)32-93(4,64(125)126)34-95(6,66(129)130)36-97(8,68(133)134)38-99(10,70(137)138)40-101(12,72(141)142)42-103(14,74(145)146)44-105(16,76(149)150)46-107(18,78(153)154)48-109(20,80(157)158)50-111(22,82(161)162)52-113(24,84(165)166)54-115(26,86(169)170)56-117(28,88(173)174)58-119(30,90(177)178)60-120(31,91(179)180)59-118(29,89(175)176)57-116(27,87(171)172)55-114(25,85(167)168)53-112(23,83(163)164)51-110(21,81(159)160)49-108(19,79(155)156)47-106(17,77(151)152)45-104(15,75(147)148)43-102(13,73(143)144)41-100(11,71(139)140)39-98(9,69(135)136)37-96(7,67(131)132)35-94(5,65(127)128)33-92(2,3)63(123)124/h61H,32-60H2,1-31H3,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)/t61-,93+,94-,95+,96-,97+,98-,99+,100-,101+,102-,103+,104-,105+,106-,107+,108-,109+,110-,111+,112-,113+,114-,115+,116-,117+,118-,119+,120-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@H](C(=O)O)C)C)C)C)C)C)C)C)C)C)C)C)C
Number of atoms338
Net Charge-24
Forcefieldmultiple
Molecule ID685217
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 Time4:59:34 (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