CompChem-Database: details for selected entry

ChEBI9110 (4097)

FormulaC70H104O32
MW1457.57
InChIKeyMNXFXXWQAAMVMW-VQOZKPSXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms206
Number_Heavy_Atoms102
Number_Rings11
Number_Bonds216
Rotat_Bonds37
Unbranched_Chain2
Chiral_Centers34
ONatoms32
HB_Donor16
HB_Acceptor19
OpenEye_HB_Donors16
OpenEye_HB_Acceptors27
Lipinski_HB_Donors16
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP0.35
logP-2.2274
PSA494.88
MR346.297
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1338.65231
PM7_Total_Energy_ev-19450.32886
PM7_Electronic_Energy_ev-330272.32947
PM7_Dipole_Debye11.49116
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.762
PM7_LUMO_Energy_ev-0.917
PM7_COSMO_Area_square_ang1194.98
PM7_COSMO_Volue_cubic_ang1671.44
PM7_Electron_Affinity_ev0.917
PM7_Ionization_Energy_ev8.762
PM7_Energy_Gap_ev7.845
PM7_Global_Hardness_ev3.9225
PM7_Global_Softness_ev0.25493945188017847
PM7_Chemical_Potential_ev-4.8395
PM7_Electronigativity_ev4.8395
PM7_Back_Donation_Energy_ev-0.980625
PM7_Electrophilicity_ev2.9854378903760357
OPENEYE_Name(2~{S},3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-[(2~{S},3~{R},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{R},5~{R})-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-2-hydroxy-6~{b}-(hydroxymethyl)-4,6~{a},11,11,14~{b}-pentamethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-4-carboxylic acid
SMILESc1cc(c(cc1C=CC(=O)OC2C(C(C(OC2C)OC(=O)C34CCC5(C(=CCC6C5(CCC7C6(CC(C(C7(C(=O)O)C)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C3CC(CC4)(C)C)CO)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)OC)OC
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)CO)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/f/h87H
InChI_3D1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1
AuxInfo1/1/N:60,59,64,65,63,62,61,66,67,1,9,7,2,14,10,15,19,20,18,17,16,3,21,22,68,69,23,70,47,46,4,8,24,27,5,6,44,45,28,25,26,11,34,35,29,30,31,33,38,39,40,41,32,37,36,42,43,48,51,49,50,52,13,12,58,57,56,55,54,53,92,93,94,80,71,86,87,81,82,83,85,88,89,90,91,84,73,79,72,95,96,74,78,77,75,76,99,97,100,101,102,98/E:(3,4)(87,88)/F:60,59,64,65,63,62,61,66,67,1,9,7,2,14,10,15,19,20,18,17,16,3,21,22,68,69,23,70,47,46,4,8,24,27,5,6,44,45,28,25,26,11,34,35,29,30,31,33,38,39,40,41,32,37,36,42,43,48,51,49,50,52,13,12,58,57,56,55,54,53,92,93,94,80,71,86,87,81,82,83,85,88,89,90,91,84,79,73,72,95,96,74,78,77,75,76,99,97,100,101,102,98/E:(3,4)/rA:206cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s10;;;s7;;;s16;;s15;s18;;;;s8s21;s14;s15;s22;s23;s28;;;;;s30;s31;s32;s33;s29;s30;s31;s33;s32;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s8s16;s12s17s18s24;s13s26s43;s19s25s53;s22s25s26;s20s21;s46;s47;s55;s56;s57;s58;s58;;;s44;s45;s53;d11;d12;d13;s23s48;s44s49;s45s50;s46s52;s47s51;s13;s27;s29;s30;s31;s32;s33;s34;s35;s38;s39;s40;s41;s68;s69;s70;s5s66;s6s67;s11s36;s12s52;s28s49;s37s48;s42s51;s43s50;s1;s2;s3;s7;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s59;s59;s59;s60;s60;s60;s61;s61;s61;s62;s62;s62;s63;s63;s63;s64;s64;s64;s65;s65;s65;s66;s66;s66;s67;s67;s67;s68;s68;s69;s69;s70;s70;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;/rC:.2716,10.2578,0;-.3693,11.0255,0;1.6068,11.3659,0;1.2578,10.4232,0;-.0203,11.9682,0;.9695,12.1432,0;8.7851,1.9467,0;8.1414,2.725,0;1.8953,9.6528,0;2.8813,9.8196,0;3.5188,9.0492,0;6.7475,5.8273,0;5.0861,-1.9858,0;8.4342,.9978,0;5.4314,.4986,0;6.4826,3.3523,0;6.8465,4.3093,0;8.2165,5.4311,0;5.789,1.4472,0;9.2263,5.5921,0;9.5086,3.8429,0;7.7144,-.8873,0;-.8675,1.5027,0;8.5014,3.6779,0;7.4293,.8265,0;6.0841,-.2843,0;7.3691,-1.8272,0;-.8675,.4975,0;;-2.6617,-3.5962,0;7.6031,-6.2965,0;4.2733,7.9507,0;2.6828,3.5806,0;-3.5321,-3.1038,0;6.6186,-6.4723,0;5.1423,8.4456,0;1.8182,4.0831,0;.8675,.4975,0;-1.7972,-3.0937,0;7.9486,-5.3581,0;3.5532,4.073,0;4.2615,6.9507,0;6.3747,-1.999,0;-3.538,-2.0987,0;5.9731,-5.7017,0;6.0083,7.9353,0;1.8241,5.0883,0;.8675,1.5027,0;-1.8031,-2.0885,0;7.3031,-4.5876,0;3.5591,5.0781,0;5.1276,6.4405,0;7.1395,2.5591,0;7.8551,4.4725,0;5.7344,-1.2244,0;6.7874,1.6115,0;7.0755,-.1179,0;9.8709,4.7956,0;7.7302,7.623,0;1.4839,6.0287,0;4.2251,-.3386,0;6.4341,.676,0;6.7272,-1.0553,0;11.0179,6.1173,0;11.3728,3.8973,0;-1.6464,12.5647,0;.678,13.8506,0;-4.1527,-.4601,0;4.4548,-4.8315,0;7.4894,3.4959,0;3.1703,8.1119,0;7.1015,6.7626,0;5.4213,-2.9279,0;0,2.0104,0;-2.6735,-1.5859,0;6.3121,-4.7555,0;6.0054,6.9301,0;2.6946,5.5909,0;4.1025,-1.805,0;9.0916,-2.1365,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;9.326,-6.6035,0;2.5469,7.6637,0;3.7985,2.2323,0;-4.1178,-4.7529,0;7.2191,-8.1161,0;2.5912,.7997,0;-.0753,-2.7813,0;8.5927,-4.5932,0;5.2786,4.365,0;-4.5039,.4762,0;3.5872,-4.3342,0;8.4262,3.146,0;-.6612,12.7359,0;1.3166,13.081,0;4.5048,9.216,0;5.7605,5.6663,0;-1.4629,-1.1481,0;1.2132,2.441,0;3.9103,6.0144,0;6.9655,-3.6463,0;.098,9.7889,0;-.862,10.9407,0;2.0999,11.4486,0;9.278,2.0305,0;1.7211,9.1841,0;3.0555,10.2883,0;8.9262,.9084,0;8.4315,.4978,0;5.1077,.1175,0;5.0006,.7524,0;6.1578,2.9722,0;6.0526,3.6073,0;6.3553,4.4031,0;6.8535,4.8092,0;7.7253,5.5243,0;8.2239,5.931,0;5.2976,1.5397,0;5.7947,1.9472,0;9.0632,6.0648,0;9.6636,5.8346,0;9.9998,3.7494,0;9.5022,3.343,0;8.0375,-.5056,0;8.1465,-1.1389,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.6789,4.1454,0;7.6046,1.2948,0;6.4025,-.6697,0;7.3675,-2.3272,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;7.6032,-6.7965,0;4.1059,8.4219,0;2.3595,3.1991,0;-4.0251,-3.0204,0;6.1857,-6.7224,0;5.4667,8.826,0;1.3262,4.1724,0;1.0376,.0273,0;-1.6243,-3.5628,0;8.3809,-5.6093,0;3.7205,3.6018,0;3.7701,7.0428,0;5.9402,-2.2464,0;-4.0297,-2.1893,0;5.6522,-6.0851,0;6.1825,8.4039,0;1.3314,5.0034,0;1.3597,1.4149,0;-1.3103,-2.1734,0;7.7368,-4.3388,0;4.0508,4.9875,0;4.8021,6.0609,0;7.8194,8.1149,0;7.641,7.131,0;8.2222,7.5337,0;1.0137,5.8586,0;1.3138,6.4988,0;1.9541,6.1988,0;4.4782,.0926,0;3.972,-.7698,0;3.7939,-.0855,0;6.9018,.4994,0;5.9663,.8527,0;6.2574,.2083,0;7.1959,-1.2294,0;6.2585,-.8812,0;6.5531,-1.524,0;10.6403,6.445,0;11.3956,5.7896,0;11.3456,6.495,0;11.6294,4.3263,0;11.1161,3.4682,0;11.8019,3.6406,0;-1.5609,12.0721,0;-1.732,13.0573,0;-2.1391,12.4791,0;.2932,13.5313,0;1.0628,14.1699,0;.3587,14.2353,0;-4.6208,-.6357,0;-3.6845,-.2845,0;4.2062,-5.2653,0;4.7035,-4.3977,0;7.6644,3.9643,0;7.0211,3.6709,0;3.7784,-2.1857,0;9.2611,-2.6069,0;.9521,-1.8113,0;-1.699,-5.402,0;9.4962,-7.0736,0;2.3713,7.1956,0;3.6242,1.7636,0;-4.6095,-4.8436,0;6.8981,-8.4994,0;2.9122,.4164,0;.248,-3.1628,0;9.085,-4.6809,0;5.4529,4.8337,0;-4.9971,.5582,0;3.155,-4.5856,0;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DuplicatesChEBI9110
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9110.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9110.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9110.sdf