CompChem-Database: details for selected entry

ChEBI2500 (621)

FormulaC55H86O24
MW1131.27
InChIKeyAXNVHPCVMSNXNP-YPPJOSBLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms79
Number_Rings8
Number_Bonds172
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers27
ONatoms24
HB_Donor13
HB_Acceptor16
OpenEye_HB_Donors13
OpenEye_HB_Acceptors21
Lipinski_HB_Donors13
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP-0.08
logP-1.3211
PSA388.04
MR271.872
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1059.63963
PM7_Total_Energy_ev-15004.0346
PM7_Electronic_Energy_ev-225260.96291
PM7_Dipole_Debye3.35784
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.138
PM7_LUMO_Energy_ev-0.186
PM7_COSMO_Area_square_ang913.76
PM7_COSMO_Volue_cubic_ang1359.59
PM7_Electron_Affinity_ev0.186
PM7_Ionization_Energy_ev9.138
PM7_Energy_Gap_ev8.952
PM7_Global_Hardness_ev4.476
PM7_Global_Softness_ev0.22341376228775692
PM7_Chemical_Potential_ev-4.662
PM7_Electronigativity_ev4.662
PM7_Back_Donation_Energy_ev-1.119
PM7_Electrophilicity_ev2.4278646112600537
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{S},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]-4-hydroxy-3,5-bis[[(2~{S},3~{R},4~{S},5~{S},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)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)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]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)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/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/f/h69H
InChI_3D1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
AuxInfo1/1/N:43,44,45,49,50,47,51,48,46,3,1,8,9,10,12,11,13,14,52,53,55,54,4,7,2,15,32,33,18,17,20,19,25,26,23,24,27,28,22,21,29,16,31,30,6,5,34,35,36,41,38,42,39,37,40,71,72,74,73,58,63,67,68,65,66,69,70,64,57,62,56,76,60,61,77,78,79,59,75/E:(4,5)(69,70)/F:43,44,45,49,50,47,51,48,46,3,1,8,9,10,12,11,13,14,52,53,55,54,4,7,2,15,32,33,18,17,20,19,25,26,23,24,27,28,22,21,29,16,31,30,6,5,34,35,36,41,38,42,39,37,40,71,72,74,73,58,63,67,68,65,66,69,70,64,62,57,56,76,60,61,77,78,79,59,75/E:(4,5)/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;s1;;;s9;s10;;;s2s13;s6;s8;s9;s10;s14;s16;s21;;;s23;s24;s23;s24;s22;;s30;s25;s26;s27;s28;s29;s2s14;s12s17s18;s11s17s37;s15s20s30;s13s31;s18s19;s3;s4;s7;s37;s38;s39;s41;s41;s42;s32;s33;s40;s42;d5;d6;d7;s16s36;s32s34;s33s35;s6;s20;s22;s23;s24;s25;s26;s27;s28;s52;s53;s54;s55;s5s31;s7s30;s19s36;s21s34;s29s35;s1;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;/rC:6.2377,5.5675,0;6.2535,6.5869,0;12.5666,7.3486,0;12.2401,8.2938,0;11.2583,8.4836,0;-1.852,1.3271,0;8.8361,10.8442,0;5.3535,5.0759,0;2.7226,6.631,0;2.7038,3.5677,0;3.6127,7.1367,0;3.59,4.0712,0;7.9907,6.5668,0;5.3895,8.1131,0;7.1328,7.0807,0;-.8675,1.5027,0;4.486,5.5932,0;2.7153,5.6092,0;1.8182,4.0831,0;6.2724,8.6114,0;-.8675,.4975,0;;-2.6617,-3.5962,0;5.3113,.9776,0;-3.5321,-3.1038,0;5.3172,-.0224,0;-1.7972,-3.0937,0;4.4452,1.4776,0;.8675,.4975,0;8.0215,8.5751,0;8.8848,8.0605,0;-3.538,-2.0987,0;4.4481,-.5276,0;-1.8031,-2.0885,0;3.5762,.9724,0;.8675,1.5027,0;5.3796,7.1013,0;3.5992,5.0918,0;4.4969,6.6086,0;7.1458,8.086,0;8.8668,7.0516,0;1.8231,5.1057,0;13.5484,7.1587,0;12.8954,9.0491,0;9.4896,11.6012,0;6.2502,7.5934,0;3.6067,6.0918,0;5.3566,6.0977,0;9.4356,5.3966,0;9.8546,7.2076,0;1.4888,6.0481,0;-4.1527,-.4601,0;3.3325,-1.8759,0;7.1739,9.8357,0;.0978,4.813,0;10.9318,9.4288,0;-2.1921,.3868,0;7.8539,11.0316,0;0,2.0104,0;-2.6735,-1.5859,0;3.5732,-.0327,0;-2.4963,2.0919,0;5.1644,9.966,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;5.9065,2.6233,0;-4.1178,-4.7529,0;7.0391,.2899,0;-.0753,-2.7813,0;5.0872,2.2443,0;-4.5039,.4762,0;2.695,-2.6463,0;7.19,10.8356,0;-.8881,4.6457,0;10.6029,7.7283,0;9.165,9.8998,0;1.2132,2.441,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.6667,5.3107,0;12.2389,6.9709,0;5.0265,4.6977,0;5.6689,4.688,0;2.5548,7.102,0;2.2296,6.5476,0;2.3807,3.1862,0;3.023,3.1828,0;3.9388,7.5158,0;3.295,7.5228,0;3.7574,3.6001,0;4.0831,4.154,0;7.6629,6.1892,0;8.3053,6.1782,0;5.2231,8.5846,0;4.8963,8.0311,0;7.5694,7.3244,0;-1.0404,1.9719,0;4.4802,5.0932,0;2.7114,5.1092,0;1.3262,4.1721,0;6.5996,8.9895,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;5.804,.8927,0;-4.0251,-3.0204,0;5.49,-.4915,0;-1.6243,-3.5628,0;4.1231,1.86,0;1.0376,.0273,0;7.7055,8.9626,0;9.0629,8.5277,0;-4.0297,-2.1893,0;4.7714,-.909,0;-1.3103,-2.1734,0;3.4047,1.4421,0;1.3597,1.4149,0;13.4534,6.6678,0;13.6433,7.6496,0;14.0393,7.0638,0;13.2731,8.7215,0;12.5177,9.3768,0;13.2231,9.4268,0;9.8681,11.2745,0;9.1111,11.9279,0;9.8163,11.9797,0;6.0042,8.0287,0;6.4962,7.1581,0;6.6855,7.8394,0;3.1067,6.0956,0;4.1067,6.0881,0;3.6104,6.5918,0;5.1011,5.6679,0;5.612,6.5275,0;5.7864,5.8423,0;8.9627,5.2341,0;9.9085,5.5591,0;9.5981,4.9238,0;9.7766,7.7015,0;9.9326,6.7137,0;10.3485,7.2856,0;1.96,6.2153,0;1.3216,6.5193,0;1.0176,5.8809,0;-4.6208,-.6357,0;-3.6845,-.2845,0;3.7178,-2.1946,0;2.9473,-1.5571,0;7.6739,9.8277,0;6.674,9.8438,0;.0142,5.3059,0;.1814,4.32,0;-2.9885,2.0041,0;5.3412,10.4336,0;.9521,-1.8113,0;-1.699,-5.402,0;6.3988,2.7111,0;-4.6095,-4.8436,0;7.3623,-.0915,0;.248,-3.1628,0;4.9157,2.714,0;-4.9971,.5582,0;2.8693,-3.115,0;6.7611,11.0925,0;-1.207,5.0308,0;
DuplicatesChEBI2500
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2500.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2500.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2500.sdf