CompChem-Database: details for selected entry

ChEBI2898 (894)

FormulaC47H78O18
MW931.12
InChIKeyOHYHOQFXLXSVIP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms65
Number_Rings9
Number_Bonds151
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers26
ONatoms18
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors18
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP1.59
logP-0.4241
PSA287.14
MR228.168
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-806.83958
PM7_Total_Energy_ev-12141.61927
PM7_Electronic_Energy_ev-170219.02053
PM7_Dipole_Debye1.95286
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.417
PM7_LUMO_Energy_ev0.719
PM7_COSMO_Area_square_ang780.66
PM7_COSMO_Volue_cubic_ang1117.98
PM7_Electron_Affinity_ev-0.719
PM7_Ionization_Energy_ev9.417
PM7_Energy_Gap_ev10.136
PM7_Global_Hardness_ev5.068
PM7_Global_Softness_ev0.19731649565903708
PM7_Chemical_Potential_ev-4.349
PM7_Electronigativity_ev4.349
PM7_Back_Donation_Energy_ev-1.267
PM7_Electrophilicity_ev1.8660024664561958
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{R})-4,5-dihydroxy-2-[[(1~{S},3~{R},6~{S},8~{R},9~{S},11~{S},12~{S},14~{S},15~{R},16~{R})-14-hydroxy-15-[(2~{R},5~{S})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-9-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]oxy]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1CC23CC24CCC5(C(C(CC5(C4CC(C3C(C1OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C47H78O18/c1-20-28(51)31(54)33(56)38(60-20)64-35-29(52)22(50)18-59-40(35)63-26-10-12-47-19-46(47)14-13-43(6)36(45(8)11-9-27(65-45)42(4,5)58)21(49)16-44(43,7)25(46)15-23(37(47)41(26,2)3)61-39-34(57)32(55)30(53)24(17-48)62-39/h20-40,48-58H,9-19H2,1-8H3
InChI_3D1S/C47H78O18/c1-20-28(51)31(54)33(56)38(60-20)64-35-29(52)22(50)18-59-40(35)63-26-10-12-47-19-46(47)14-13-43(6)36(45(8)11-9-27(65-45)42(4,5)58)21(49)16-44(43,7)25(46)15-23(37(47)41(26,2)3)61-39-34(57)32(55)30(53)24(17-48)62-39/h20-40,48-58H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40-,43+,44-,45+,46-,47+/m0/s1
AuxInfo1/0/N:38,41,42,44,45,39,40,43,2,1,6,3,5,4,7,8,46,10,9,27,16,17,15,28,11,14,26,21,18,22,19,20,23,24,25,13,12,29,30,31,36,47,34,35,37,32,33,61,52,53,57,54,58,55,56,59,60,62,48,49,64,50,63,65,51/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s2;;;;;s7;;;s1;s7s12;s8s13;s10;s17;;;s19;s20;s19;s20;s18;s2;s21;s22;s23;s24;s25;s4s9s11;s3s9s12s32;s5s13;s8s11s34;s12s14;s6s13;s27;s34;s35;s36;s36;s37;;;s28;s26s44s45;s10s31;s27s29;s28s30;s26s37;s16;s17;s18;s19;s20;s21;s22;s23;s24;s46;s47;s14s31;s15s30;s25s29;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:2.6906,3.5748,0;9.8559,7.2652,0;3.567,4.0709,0;5.3041,5.062,0;6.1771,5.5602,0;8.8588,7.1711,0;3.584,7.0901,0;5.5367,8.0522,0;4.4314,4.5662,0;-.8675,1.5027,0;4.451,6.5752,0;2.7024,5.5928,0;6.9357,7.2279,0;1.8182,4.0831,0;2.7109,6.5927,0;6.5357,8.1483,0;-.8675,.4975,0;;5.3113,.9776,0;.9362,10.6949,0;5.3172,-.0224,0;.0635,10.2067,0;4.4452,1.4776,0;1.7984,10.1882,0;.8675,.4975,0;10.0716,8.2416,0;4.4481,-.5276,0;.0528,9.2015,0;3.5762,.9724,0;1.7877,9.1831,0;.8675,1.5027,0;4.444,5.5723,0;3.5664,5.08,0;6.184,6.563,0;5.3194,7.0725,0;1.8221,5.0872,0;8.459,8.0894,0;3.8106,-1.298,0;7.7771,5.8386,0;5.3132,6.0725,0;1.2282,6.7333,0;.0977,4.7891,0;7.4439,9.515,0;9.894,10.2494,0;11.2203,10.7402,0;-.5696,7.566,0;10.8026,9.8316,0;0,2.0104,0;3.5732,-.0327,0;.9149,8.6847,0;9.2124,8.754,0;6.1871,9.8633,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;2.074,12.0246,0;7.0391,.2899,0;-.5143,11.8585,0;5.0872,2.2443,0;3.5188,9.8677,0;-.9253,6.6314,0;11.7112,9.4139,0;1.2132,2.441,0;2.1234,8.2411,0;2.5912,.7997,0;2.3672,3.1936,0;3.0093,3.1895,0;9.851,6.7653,0;10.3527,7.2086,0;3.7355,3.6001,0;4.0596,4.1565,0;4.9791,4.682,0;5.6227,4.6766,0;6.3454,5.0894,0;6.67,5.6439,0;8.3819,7.0209,0;8.958,6.6811,0;3.9093,7.4698,0;3.2657,7.4757,0;5.5411,8.5522,0;5.0399,8.1089,0;4.2546,4.0985,0;4.9227,4.4732,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0156,6.3293,0;2.2707,5.8451,0;7.226,6.8208,0;1.3262,4.1719,0;2.2179,6.5096,0;7.0126,8.2986,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;.6193,11.0817,0;5.49,-.4915,0;-.4299,10.1256,0;4.1231,1.86,0;1.9735,10.6566,0;1.0376,.0273,0;10.5456,8.0824,0;4.7714,-.909,0;-.4385,9.2946,0;3.4047,1.4421,0;2.2808,9.2656,0;1.3597,1.4149,0;4.1959,-1.6168,0;3.4254,-.9793,0;3.4919,-1.6833,0;7.5701,5.3835,0;7.9841,6.2938,0;8.2323,5.6317,0;5.8132,6.0694,0;4.8132,6.0756,0;5.3101,5.5725,0;1.6985,6.903,0;.7578,6.5636,0;1.0585,7.2036,0;.1829,4.2964,0;.0125,5.2817,0;-.395,4.7039,0;7.8512,9.805,0;7.0366,9.225,0;7.1539,9.9223,0;9.6852,9.7951,0;10.1029,10.7036,0;9.4397,10.4582,0;10.766,10.9491,0;11.6746,10.5314,0;11.4292,11.1945,0;-1.0369,7.7438,0;-.1023,7.3881,0;5.7129,10.022,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;1.9076,12.4961,0;7.3623,-.0915,0;-1.0056,11.9516,0;4.9157,2.714,0;3.8439,10.2476,0;-1.4189,6.5517,0;12.1192,9.7029,0;
DuplicatesChEBI2898
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2898.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2898.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2898.sdf