C100H122F80 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HLJO
FormulaC100H122F80
IUPAC InChI Key
PSJAIRBGJYTHCM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H122F80/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-47-68(115,116)80(139,140)89(157,158)90(159,160)81(141,142)69(117,118)48-42-39-40-43-49-70(119,120)82(143,144)91(161,162)95(169,170)96(171,172)93(165,166)86(151,152)76(131,132)60-59-73(125,126)79(137,138)78(135,136)72(123,124)56-54-66(111,112)64(107,108)51-52-65(109,110)67(113,114)55-58-75(129,130)85(149,150)94(167,168)98(175,176)100(179,180)99(177,178)97(173,174)92(163,164)83(145,146)71(121,122)50-45-44-46-62(103,104)63(105,106)53-57-74(127,128)84(147,148)88(155,156)87(153,154)77(133,134)61(101)102/h61H,2-60H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C(C(C(C(CCCCCCC(C(C(C(C(C(C(C(CCC(C(C(C(CCC(C(CCC(C(CCC(C(C(C(C(C(C(C(C(C(CCCCC(C(CCC(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
Number of atoms302
Net Charge0
Forcefieldmultiple
Molecule ID714634
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:54:01 (hh:mm:ss)

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