Molecule Type | heteromolecule |
Residue Name (RNME) | MXUG |
Formula | C100H62F140 |
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 atoms | 302 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714637 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 |
Current Processing State | Completed |
Total Processing Time | 1:29:55 (hh:mm:ss) |
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.
Access to this feature is currently restricted