CompChem-Database: details for selected entry

ChEBI9517 (4341)

FormulaC59H92O27
MW1233.36
InChIKeyBWPGKXYWPBQBPV-SBAZTUCQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms178
Number_Heavy_Atoms86
Number_Rings9
Number_Bonds186
Rotat_Bonds31
Unbranched_Chain2
Chiral_Centers30
ONatoms27
HB_Donor14
HB_Acceptor17
OpenEye_HB_Donors14
OpenEye_HB_Acceptors24
Lipinski_HB_Donors14
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-0.21
logP-2.2187
PSA426.73
MR292.318
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1182.62377
PM7_Total_Energy_ev-16462.17802
PM7_Electronic_Energy_ev-256762.67031
PM7_Dipole_Debye6.93819
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.097
PM7_LUMO_Energy_ev0.217
PM7_COSMO_Area_square_ang981.32
PM7_COSMO_Volue_cubic_ang1430.87
PM7_Electron_Affinity_ev-0.217
PM7_Ionization_Energy_ev9.097
PM7_Energy_Gap_ev9.314
PM7_Global_Hardness_ev4.657
PM7_Global_Softness_ev0.21473051320592657
PM7_Chemical_Potential_ev-4.44
PM7_Electronigativity_ev4.44
PM7_Back_Donation_Energy_ev-1.16425
PM7_Electrophilicity_ev2.116555722568177
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{R},9~{R},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-9-acetoxy-8-hydroxy-4,8~{a}-bis(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-10-[(~{Z})-2-methylbut-2-enoyl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(C(C(C3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)O)CO)OC(=O)C)OC(=O)C(=CC)C)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=CC)/C)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/f/h74H
InChI_3D1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
AuxInfo1/1/N:48,49,50,54,55,52,56,53,51,3,1,8,9,10,12,11,13,14,57,15,16,59,58,4,7,2,17,23,24,37,20,19,22,21,26,27,30,28,31,32,25,29,18,33,34,36,35,6,5,38,39,40,41,46,43,47,44,42,45,78,80,79,62,69,70,68,72,73,75,74,76,77,71,61,67,60,63,64,82,66,83,84,65,85,86,81/E:(4,5)(74,75)/F:48,49,50,54,55,52,56,53,51,3,1,8,9,10,12,11,13,14,57,15,16,59,58,4,7,2,17,23,24,37,20,19,22,21,26,27,30,28,31,32,25,29,18,33,34,36,35,6,5,38,39,40,41,46,43,47,44,42,45,78,80,79,62,69,70,68,72,73,75,74,76,77,71,67,61,60,63,64,82,66,83,84,65,85,86,81/E:(4,5)/rA:178cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;s1;;;s9;s10;;;;;s2s13;s6;s8;s9;s10;s14;s15;s16;s18;s23;s24;;s25;s28;s26;s28;s27;s29;;s35;s30;s31;s32;s33;s34;s2s14;s12s19s20;s11s19s42;s17s22s35;s13s36;s20s21;s3;s4;s7;s42;s43;s44;s46;s46;s47;s37;s45;s47;d5;d6;d7;s15s38;s16s40;s18s41;s37s39;s6;s22;s23;s24;s25;s26;s27;s28;s30;s31;s32;s57;s58;s59;s5s36;s7s35;s21s41;s29s39;s33s38;s34s40;s1;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s58;s58;s59;s59;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;/rC:-6.0942,3.3767,0;-6.759,4.1496,0;-12.0963,.6929,0;-12.4506,1.628,0;-11.818,2.4025,0;-1.4371,10.3266,0;-11.4686,5.7665,0;-5.1003,3.5651,0;-4.0748,6.444,0;-2.0992,4.1028,0;-5.0824,6.2626,0;-3.1024,3.9223,0;-8.0806,3.0219,0;-7.0724,5.8751,0;-.8675,1.5027,0;3.5591,5.0781,0;-7.7507,3.966,0;-.8466,8.6793,0;-4.765,4.5178,0;-3.4151,5.6637,0;-1.7489,5.0658,0;-8.0697,5.6927,0;-.8675,.4975,0;3.5532,4.073,0;.0254,9.1794,0;;2.6828,3.5806,0;4.5926,8.313,0;.8886,8.6743,0;4.6014,9.3129,0;.8675,.4975,0;3.7251,7.8155,0;1.8182,4.0831,0;.8886,7.6743,0;-9.3901,4.545,0;-9.7238,3.597,0;3.7338,9.8206,0;.8675,1.5027,0;2.8575,8.3232,0;1.8241,5.0883,0;.0166,7.1742,0;-6.4171,5.1042,0;-3.7629,4.7004,0;-5.4236,5.2909,0;-8.4042,4.7299,0;-9.0641,2.8335,0;-2.4074,5.8481,0;-12.729,-.0815,0;-13.4377,1.7887,0;-12.4552,5.9297,0;-7.4009,4.9249,0;-4.4088,5.4638,0;-5.7568,4.348,0;-8.4414,1.198,0;-9.9227,2.3209,0;-1.5429,6.3508,0;2.6221,11.1722,0;-9.5461,6.056,0;-3.0138,7.4897,0;-12.1723,3.3376,0;-2.421,10.5051,0;-10.834,6.5394,0;0,2.0104,0;2.6946,5.5909,0;-.8554,7.6742,0;2.8575,9.3284,0;-.7906,11.0895,0;-8.0857,7.4426,0;-2.5912,.7997,0;4.1389,2.4239,0;1.1568,10.5145,0;-1.1236,-1.3417,0;2.0362,2.8177,0;5.1831,6.6656,0;6.3224,8.9956,0;2.5912,.7997,0;3.0785,7.0526,0;1.9869,11.9445,0;-10.1986,6.8138,0;-3.3603,8.4278,0;-10.831,2.2418,0;-11.1166,4.8305,0;-.6254,6.4075,0;1.873,8.4988,0;1.2132,2.441,0;1.4839,6.0287,0;-6.2594,2.9047,0;-11.6028,.6126,0;-4.6069,3.4839,0;-5.0942,3.0651,0;-4.2475,6.9132,0;-3.6427,6.6956,0;-1.6067,4.0166,0;-2.0981,3.6028,0;-5.5756,6.345,0;-5.0855,6.7626,0;-2.9294,3.4532,0;-3.5341,3.6701,0;-7.5871,2.9418,0;-8.0736,2.522,0;-7.2465,6.3439,0;-6.641,6.1279,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0508,4.9875,0;3.7347,5.5463,0;-8.2421,3.8737,0;-1.3395,8.5958,0;-4.4405,4.1375,0;-3.0919,5.2822,0;-1.3158,4.816,0;-8.5631,5.7737,0;-1.0376,.0273,0;4.0462,4.1564,0;-.2945,9.5636,0;.321,-.3833,0;3.0015,3.1953,0;5.0856,8.3964,0;1.0614,9.1435,0;4.7756,9.7816,0;1.0376,.0273,0;4.0449,7.4312,0;1.3262,4.1724,0;1.381,7.7606,0;-9.3954,5.045,0;-10.1598,3.8419,0;4.0582,10.2011,0;1.3597,1.4149,0;2.6847,7.854,0;1.3314,5.0034,0;.3376,6.7909,0;-13.1162,.2348,0;-12.3418,-.3978,0;-13.0453,-.4687,0;-13.3573,2.2822,0;-13.518,1.2952,0;-13.9312,1.8691,0;-12.3736,6.423,0;-12.5368,5.4364,0;-12.9485,6.0113,0;-7.3112,4.433,0;-7.4905,5.4168,0;-7.8928,4.8352,0;-4.7905,5.1408,0;-4.0271,5.7868,0;-4.7318,5.8455,0;-5.2854,4.1814,0;-6.2282,4.5147,0;-5.9234,3.8766,0;-7.9742,1.3759,0;-8.9087,1.0201,0;-8.2636,.7307,0;-9.6665,1.8916,0;-10.3521,2.0646,0;-10.179,2.7502,0;-1.7943,6.7831,0;-1.2916,5.9186,0;-1.1107,6.6022,0;3.0083,11.4898,0;2.236,10.8546,0;-9.925,5.7298,0;-9.1672,6.3823,0;-3.4828,7.3165,0;-2.5447,7.663,0;-.9593,11.5602,0;-8.521,7.6887,0;-2.9122,.4164,0;4.6306,2.3332,0;.988,10.9851,0;-.9521,-1.8113,0;2.2049,2.347,0;5.675,6.5763,0;6.6467,9.3761,0;2.9122,.4164,0;2.5866,7.1419,0;2.1625,12.4126,0;-10.0335,7.2858,0;-3.8531,8.5122,0;
DuplicatesChEBI9517
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9517.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9517.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9517.sdf