C120H162O80 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QNCL
FormulaC120H162O80
IUPAC InChI Key
VBEOBLWZPSJAFK-MQAGFXKDSA-N
IUPAC InChI
InChI=1S/C120H162O80/c1-42(82(123)124)4-44(84(127)128)6-46(86(131)132)8-48(88(135)136)10-50(90(139)140)12-52(92(143)144)14-54(94(147)148)16-56(96(151)152)18-58(98(155)156)20-60(100(159)160)22-62(102(163)164)24-64(104(167)168)26-66(106(171)172)28-68(108(175)176)30-70(110(179)180)32-72(112(183)184)34-74(114(187)188)36-76(116(191)192)38-78(118(195)196)40-80(120(199)200)41-79(119(197)198)39-77(117(193)194)37-75(115(189)190)35-73(113(185)186)33-71(111(181)182)31-69(109(177)178)29-67(107(173)174)27-65(105(169)170)25-63(103(165)166)23-61(101(161)162)21-59(99(157)158)19-57(97(153)154)17-55(95(149)150)15-53(93(145)146)13-51(91(141)142)11-49(89(137)138)9-47(87(133)134)7-45(85(129)130)5-43(83(125)126)2-3-81(121)122/h42-80H,2-41H2,1H3,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C
Number of atoms362
Net Charge0
Forcefieldmultiple
Molecule ID274570
Visibility Public
Molecule Tags

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time10:45:11 (hh:mm:ss)

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