CompChem-Database: details for selected entry

ChEBI7739 (3457)

FormulaC48H78O18
MW943.13
InChIKeyIPJFUYXEIWFMMG-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms66
Number_Rings8
Number_Bonds151
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers23
ONatoms18
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP2.3
logP0.7062
PSA294.98
MR233.804
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-818.16288
PM7_Total_Energy_ev-12264.73878
PM7_Electronic_Energy_ev-172766.07986
PM7_Dipole_Debye9.20246
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.942
PM7_LUMO_Energy_ev0.258
PM7_COSMO_Area_square_ang791.27
PM7_COSMO_Volue_cubic_ang1137.66
PM7_Electron_Affinity_ev-0.258
PM7_Ionization_Energy_ev8.942
PM7_Energy_Gap_ev9.2
PM7_Global_Hardness_ev4.6
PM7_Global_Softness_ev0.21739130434782608
PM7_Chemical_Potential_ev-4.342
PM7_Electronigativity_ev4.342
PM7_Back_Donation_Energy_ev-1.15
PM7_Electrophilicity_ev2.0492352173913044
OPENEYE_Name(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-hydroxy-6-(hydroxymethyl)-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-yl]oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-35(57)33(55)31(53)25(20-50)62-40)36(58)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/f/h59H
InChI_3D1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-35(57)33(55)31(53)25(20-50)62-40)36(58)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1
AuxInfo1/1/N:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,46,47,48,2,14,27,28,29,16,15,17,21,22,18,19,24,25,20,23,26,30,31,32,3,37,38,35,33,36,34,61,62,63,57,58,54,55,59,60,56,49,53,50,51,52,64,65,66/E:(1,2)(3,4)(59,60)/F:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,46,47,48,2,14,27,28,29,16,15,17,21,22,18,19,24,25,20,23,26,30,31,32,3,37,38,35,33,36,34,61,62,63,57,58,54,55,59,60,56,53,49,50,51,52,64,65,66/E:(1,2)(3,4)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;;;;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2s7;s3s8s9s14;s11s15s16;s10s15s33;s12s13;s16s17;s33;s35;s36;s37;s37;s38;s38;s27;s28;s29;d3;s27s30;s28s31;s29s32;s3;s18;s19;s20;s21;s22;s24;s25;s46;s47;s48;s17s32;s23s30;s26s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:1.9129,10.9295,0;2.5678,11.6984,0;4.0067,14.7801,0;2.2499,9.9756,0;5.2452,9.4329,0;3.2739,7.1354,0;4.2355,12.3015,0;3.8856,13.2636,0;2.532,14.4052,0;4.9014,10.3865,0;2.9422,8.0803,0;1.5247,14.5809,0;1.2169,12.836,0;2.2217,12.6564,0;3.2523,9.7897,0;4.5812,8.6595,0;4.2656,6.9492,0;;7.7404,3.8232,0;2.4235,2.8768,0;-.8675,.4975,0;7.7404,2.8232,0;1.5589,3.3794,0;.8675,.4975,0;6.8773,4.3283,0;3.2939,3.3692,0;-.8675,1.5027,0;6.8685,2.3231,0;1.5648,4.3846,0;.8675,1.5027,0;6.0053,3.8282,0;3.2998,4.3744,0;3.5672,11.5179,0;2.8794,13.4415,0;3.5923,8.8402,0;3.9055,10.5653,0;.8685,13.7938,0;4.9172,7.7144,0;2.9198,10.7557,0;3.9269,7.8979,0;4.2452,9.6248,0;-.2591,15.1321,0;-.6462,12.9174,0;5.5544,6.9437,0;6.4392,8.5782,0;-1.4725,3.1448,0;5.745,.9814,0;.9695,6.0302,0;3.6663,15.7204,0;0,2.0104,0;5.9965,2.8231,0;2.4353,4.8872,0;4.9912,14.6047,0;1.1236,-1.3417,0;8.3453,5.4654,0;3.5392,1.5286,0;-1.4629,-1.1481,0;9.4641,3.1254,0;1.8525,.6702,0;5.7576,5.6732,0;-1.8182,4.0831,0;5.103,.2147,0;.6293,6.9705,0;3.651,5.3107,0;1.2132,2.441,0;5.0193,3.6613,0;1.4212,11.0204,0;1.7567,9.8933,0;2.2454,9.4756,0;5.5633,9.0471,0;5.6797,9.6803,0;2.7805,7.0542,0;3.2683,6.6355,0;4.5548,11.9167,0;4.6692,12.5502,0;4.3781,13.3503,0;3.8858,13.7636,0;3.0246,14.4913,0;2.5319,14.9052,0;5.3941,10.4719,0;4.9029,10.8865,0;2.6247,8.4665,0;2.5065,7.835,0;1.6946,15.0512,0;1.091,14.8297,0;.7245,12.7496,0;1.2161,12.336,0;2.714,12.5692,0;2.9282,9.409,0;4.2572,8.2787,0;4.6965,6.6955,0;-.321,-.3833,0;8.2327,3.7355,0;2.1002,2.4954,0;-1.36,.5838,0;7.9105,2.353,0;1.067,3.4686,0;1.0376,.0273,0;7.2005,4.7097,0;3.4612,2.898,0;-1.3597,1.4149,0;7.1895,1.9398,0;1.0721,4.2997,0;1.3597,1.4149,0;5.8366,4.2989,0;3.7915,4.2837,0;2.5387,11.0794,0;3.3009,10.4321,0;2.5961,10.3746,0;3.4557,7.7306,0;4.3981,8.0652,0;4.0942,7.4267,0;3.7749,9.4549,0;4.7155,9.7946,0;4.4151,9.1545,0;.1232,15.4543,0;-.6415,14.8099,0;-.5813,15.5145,0;-.8966,13.3502,0;-.3958,12.4846,0;-1.079,12.667,0;5.169,6.6251,0;5.873,6.5583,0;5.9397,7.2623,0;6.686,8.1433,0;6.1924,9.013,0;6.874,8.825,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.1283,.6604,0;5.3616,1.3024,0;.4993,5.8601,0;1.4397,6.2003,0;5.3132,14.9872,0;.9521,-1.8113,0;8.8381,5.5503,0;3.365,1.0599,0;-1.9551,-1.2359,0;9.7852,2.7421,0;2.1735,.2869,0;5.2649,5.5883,0;-2.311,4.168,0;5.2745,-.255,0;.137,7.0583,0;
DuplicatesChEBI7739
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7739.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7739.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7739.sdf