C100H62F140 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MXUG
FormulaC100H62F140
IUPAC InChI Key
YETDDTPELKKDTH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H62F140/c1-3-31(101,102)53(145,146)58(155,156)40(119,120)23-25-47(133,134)63(165,166)73(185,186)72(183,184)62(163,164)44(127,128)19-16-35(109,110)36(111,112)17-20-46(131,132)65(169,170)79(197,198)88(215,216)92(223,224)94(227,228)96(231,232)98(235,236)100(239,240)99(237,238)97(233,234)95(229,230)93(225,226)91(221,222)87(213,214)78(195,196)64(167,168)45(129,130)18-15-34(107,108)33(105,106)11-9-10-14-39(117,118)56(151,152)55(149,150)37(113,114)12-7-5-6-8-13-38(115,116)57(153,154)59(157,158)41(121,122)21-22-42(123,124)60(159,160)61(161,162)43(125,126)24-26-48(135,136)66(171,172)74(187,188)82(203,204)83(205,206)75(189,190)67(173,174)49(137,138)27-28-50(139,140)68(175,176)76(191,192)84(207,208)85(209,210)77(193,194)69(177,178)51(141,142)29-30-52(143,144)70(179,180)80(199,200)86(211,212)90(219,220)89(217,218)81(201,202)71(181,182)54(147,148)32(103,104)4-2/h3-30H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(C(C(C(CCC(C(C(C(C(C(CCC(C(CCC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CCC(C(CCCCC(C(C(C(CCCCCCC(C(C(C(CCC(C(C(C(CCC(C(C(C(C(C(C(C(CCC(C(C(C(C(C(C(C(CCC(C(C(C(C(C(C(C(C(C(CC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Number of atoms302
Net Charge0
Forcefieldmultiple
Molecule ID714637
Tautomer Group IDNone
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 Time1:29:55 (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