CompChem-Database: details for selected entry

ChEBI189973_s0 (104082)

FormulaC56H82O21
MW1091.25
InChIKeyGDOFBGFEZUPKAG-RNSUWHILNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms77
Number_Rings9
Number_Bonds167
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers23
ONatoms21
HB_Donor11
HB_Acceptor14
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP3.65
logP1.732
PSA338.35
MR270.251
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-915.0101
PM7_Total_Energy_ev-14187.36723
PM7_Electronic_Energy_ev-218411.43784
PM7_Dipole_Debye6.44634
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.099
PM7_LUMO_Energy_ev0.058
PM7_COSMO_Area_square_ang847.66
PM7_COSMO_Volue_cubic_ang1312.81
PM7_Electron_Affinity_ev-0.058
PM7_Ionization_Energy_ev9.099
PM7_Energy_Gap_ev9.157
PM7_Global_Hardness_ev4.5785
PM7_Global_Softness_ev0.21841214371519058
PM7_Chemical_Potential_ev-4.5205
PM7_Electronigativity_ev4.5205
PM7_Back_Donation_Energy_ev-1.144625
PM7_Electrophilicity_ev2.231617369225729
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8-hydroxy-8~{a}-[(2~{R},3~{S},4~{S},5~{S})-5-hydroxy-3-[3-(4-hydroxyphenyl)propanoyloxy]-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxycarbonyl-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILESc1cc(ccc1CCC(=O)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)(C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@@H]([C@H]2OC(=O)CCc2ccc(cc2)O)OC(=O)[C@@]23CCC(C[C@@H]3C3=CC[C@@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@H](C2(C)C)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C56H82O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-9,11-13,29-35,37-45,47-49,57-60,62-67H,10,14-25H2,1-7H3,(H,68,69)/f/h68H
InChI_3D1S/C56H82O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-9,11-13,29-35,37-45,47-49,57-60,62-67H,10,14-25H2,1-7H3,(H,68,69)/t29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42+,43+,44-,45+,47-,48+,49-,53+,54-,55-,56-/m1/s1
AuxInfo1/1/N:50,51,52,53,48,49,47,1,2,54,3,4,7,12,55,13,14,17,16,18,15,19,20,56,21,5,6,8,22,28,37,25,24,27,26,11,33,31,30,29,35,34,32,23,36,9,39,38,40,10,45,46,43,44,41,42,73,63,66,65,59,70,69,68,67,72,71,57,64,58,60,62,76,75,77,61,74/E:(1,2)(3,4)(8,9)(11,12)(68,69)/F:50,51,52,53,48,49,47,1,2,54,3,4,7,12,55,13,14,17,16,18,15,19,20,56,21,5,6,8,22,28,37,25,24,27,26,11,33,31,30,29,35,34,32,23,36,9,39,38,40,10,45,46,43,44,41,42,73,63,66,65,59,70,69,68,67,72,71,64,57,58,60,62,76,75,77,61,74/E:(1,2)(3,4)(8,9)(11,12)/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;s7;;;;s13;s14;s15;;;;s8s19;s9;s12;s13;s14;s20;s21;s23;s29;;s28;s31;s30;s31;s32;s33;s34;s35;s36;s8s20;s10s15s22s27;s17s24s25;s16s24s41;s18s19;s25s26;s41;s43;s44;s45;s45;s46;s46;s5;s11s54;s37;d9;d10;d11;s21s40;s23s38;s37s39;s6;s9;s27;s28;s29;s30;s31;s33;s34;s35;s56;s10s40;s11s36;s26s38;s32s39;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s55;s55;s56;s56;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;/rC:6.828,-.2174,0;6.5284,1.4915,0;7.8181,-.0438,0;7.5185,1.6651,0;6.1882,.5511,0;8.1684,.8983,0;1.2334,7.5427,0;.8789,6.5969,0;-4.5781,13.1019,0;.5734,3.2096,0;3.2333,.0331,0;.5921,8.3252,0;-2.4093,7.8173,0;-1.3364,10.648,0;1.8328,4.0635,0;-1.7617,7.0373,0;-.7033,9.8722,0;2.8399,4.2407,0;2.5361,5.9863,0;-.4844,5.4628,0;-.8675,1.5027,0;1.5301,5.8136,0;-3.9202,13.8551,0;-.4137,8.1592,0;-2.0477,8.7703,0;-2.3324,10.486,0;.1717,4.6769,0;-.8675,.4975,0;-3.5614,14.7941,0;-2.5735,14.9492,0;-2.6377,-3.6084,0;;-1.7746,-4.1135,0;-1.9407,14.1748,0;-2.6376,-2.6083,0;.8675,.4975,0;-.9026,-3.6135,0;-2.2995,13.2358,0;-1.7656,-2.1083,0;.8675,1.5027,0;-.1223,6.4269,0;1.1784,4.8517,0;-1.0563,8.9365,0;-.7643,7.2077,0;3.1894,5.204,0;-2.685,9.5448,0;.2274,7.3637,0;-1.6913,9.709,0;-1.4036,7.9767,0;4.7048,4.3288,0;4.3159,6.5432,0;-4.1922,10.4342,0;-3.8227,8.2151,0;5.2032,.3784,0;4.2182,.2057,0;.8229,-3.3215,0;-4.2548,12.1556,0;-.412,3.0398,0;2.8903,-.9063,0;0,2.0104,0;-3.2911,13.0712,0;-.8937,-2.6083,0;9.1533,1.071,0;-5.5592,13.2951,0;-1.346,3.8057,0;-2.5912,.7997,0;-3.5302,16.5438,0;-1.045,15.8014,0;-4.3605,-3.301,0;-2.906,-5.4485,0;-.4384,13.2772,0;-3.2329,-.9627,0;1.8089,-3.1546,0;1.2132,2.441,0;2.5912,.7997,0;-2.3115,12.2359,0;-1.1236,-1.3417,0;6.6559,-.6868,0;6.2068,1.8744,0;8.138,-.4281,0;7.6886,2.1353,0;1.7267,7.6243,0;1.028,8.5702,0;.4264,8.7969,0;-2.8396,8.0719,0;-2.7337,7.4368,0;-.9001,10.8921,0;-1.5011,11.1201,0;1.3989,3.815,0;2.0029,3.5933,0;-2.196,6.7895,0;-1.5932,6.5665,0;-.2734,9.6169,0;-.377,10.251,0;2.8399,3.7407,0;3.3323,4.1542,0;2.9698,6.235,0;2.3668,6.4568,0;-.9155,5.7161,0;-.8078,5.0814,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0374,5.7283,0;-4.3487,14.1128,0;-.2384,8.6274,0;-1.8725,9.2386,0;-2.8239,10.5781,0;.3415,4.2066,0;-1.0376,.0273,0;-4.0523,14.8892,0;-2.7366,15.4218,0;-2.8106,-4.0775,0;.321,-.3833,0;-1.4547,-4.4978,0;-1.614,14.5533,0;-3.1301,-2.6947,0;1.0376,.0273,0;-.7339,-4.0841,0;-1.8083,13.1421,0;-2.0866,-1.725,0;1.3597,1.4149,0;.6958,7.1889,0;-.2411,7.5386,0;.4022,7.8322,0;-1.3051,10.0265,0;-2.0776,9.3914,0;-2.0089,10.0952,0;-1.0191,8.2963,0;-1.7881,7.6571,0;-1.7232,8.3612,0;4.4548,3.8958,0;4.9549,4.7618,0;5.1378,4.0788,0;4.6985,6.2213,0;4.6377,6.9258,0;3.9333,6.865,0;-4.4463,10.0036,0;-3.9381,10.8648,0;-4.6228,10.6883,0;-4.2026,8.5401,0;-3.4428,7.89,0;-4.1477,7.8352,0;5.1169,.8709,0;5.2896,-.114,0;4.3046,-.2867,0;4.1319,.6982,0;.9063,-3.8145,0;.7395,-2.8285,0;9.4744,.6877,0;-5.8882,12.9185,0;-1.7784,4.0568,0;-2.9122,.4164,0;-3.9587,16.8015,0;-1.0376,16.3014,0;-4.6827,-3.6834,0;-2.7373,-5.9192,0;-.0017,13.5207,0;-3.7251,-.8749,0;2.1276,-3.5399,0;
DuplicatesChEBI189973_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189973_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189973_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189973_s0.sdf