Molecule Type | heteromolecule |
Residue Name (RNME) | MP1R |
Formula | C100H42F160 |
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 atoms | 302 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714638 |
Visibility | Public |
Molecule Tags |
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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: 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 |
Current Processing State | Completed |
Total Processing Time | 1:32:07 (hh:mm:ss) |
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