Molecule Type | heteromolecule |
Residue Name (RNME) | 1F9R |
Formula | C112H162N8O89 |
IUPAC InChI Key | CZGHNDQCHMMZFH-IZMJKGNFSA-N |
IUPAC InChI | InChI=1S/C112H170N8O89/c1-17(129)113-33-66(41(137)25(9-121)179-97(33)178)187-106-59(155)51(147)74(82(203-106)90(164)165)195-99-35(115-19(3)131)68(43(139)27(11-123)181-99)189-108-61(157)53(149)76(84(205-108)92(168)169)197-101-37(117-21(5)133)70(45(141)29(13-125)183-101)191-110-63(159)55(151)78(86(207-110)94(172)173)199-103-39(119-23(7)135)72(47(143)31(15-127)185-103)193-112-65(161)57(153)80(88(209-112)96(176)177)201-104-40(120-24(8)136)73(48(144)32(16-128)186-104)194-111-64(160)56(152)79(87(208-111)95(174)175)200-102-38(118-22(6)134)71(46(142)30(14-126)184-102)192-109-62(158)54(150)77(85(206-109)93(170)171)198-100-36(116-20(4)132)69(44(140)28(12-124)182-100)190-107-60(156)52(148)75(83(204-107)91(166)167)196-98-34(114-18(2)130)67(42(138)26(10-122)180-98)188-105-58(154)49(145)50(146)81(202-105)89(162)163/h25-88,97-112,121-128,137-161,178H,9-16H2,1-8H3,(H,113,129)(H,114,130)(H,115,131)(H,116,132)(H,117,133)(H,118,134)(H,119,135)(H,120,136)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170, |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]([C@H]2NC(=O)C)O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]([C@H]2NC(=O)C)O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]([C@H]2NC(=O)C)O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](NC(=O)C)[C@@H](O)O[C@@H]([C@@H]2O)CO)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]([C@H]([C@H]1O)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)NC(=O)C |
Number of atoms | 371 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 40041 |
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 day, 18:18:57 (hh:mm:ss) |
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