C100H42F160 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MP1R
FormulaC100H42F160
IUPAC InChI Key
BSNWRGYYJOLKAK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H42F160/c101-21(102)41(141,142)55(169,170)69(197,198)71(201,202)61(181,182)47(153,154)32(123,124)12-10-28(115,116)26(111,112)8-6-24(107,108)23(105,106)5-7-25(109,110)27(113,114)9-11-31(121,122)45(149,150)57(173,174)58(175,176)46(151,152)33(125,126)13-14-37(133,134)51(161,162)65(189,190)77(213,214)82(223,224)83(225,226)78(215,216)66(191,192)52(163,164)38(135,136)19-20-40(139,140)53(165,166)67(193,194)79(217,218)85(229,230)89(237,238)88(235,236)84(227,228)76(211,212)60(179,180)44(147,148)30(119,120)4-2-1-3-29(117,118)43(145,146)59(177,178)72(203,204)73(205,206)62(183,184)48(155,156)34(127,128)15-16-35(129,130)49(157,158)63(185,186)74(207,208)75(209,210)64(187,188)50(159,160)36(131,132)17-18-39(137,138)54(167,168)68(195,196)80(219,220)86(231,232)90(239,240)92(243,244)94(247,248)96(251,252)98(255,256)100(259,260)99(257,258)97(253,254)95(249,250)93(245,246)91(241,242)87(233,234)81(221,222)70(199,200)56(171,172)42(143,144)22(103)104/h21-22H,1-20H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(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)(CCC(C(C(C(C(C(C(C(CCC(C(C(C(C(C(C(C(CCCCC(C(C(C(C(C(C(C(C(C(C(C(CCC(C(C(C(C(C(C(C(C(C(CCC(C(C(C(C(C(CCC(C(CCC(C(CCC(C(CCC(C(C(C(C(C(C(C(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 ID714638
Tautomer Group IDNone
Visibility Public
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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) 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:

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Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:32:07 (hh:mm:ss)

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