CompChem-Database: details for selected entry

ChEBI10092 (4642)

FormulaC43H68O15
MW825
InChIKeyIDTIOCYBMWJUGJ-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms58
Number_Rings7
Number_Bonds132
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers19
ONatoms15
HB_Donor8
HB_Acceptor10
OpenEye_HB_Donors8
OpenEye_HB_Acceptors13
Lipinski_HB_Donors8
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP2.57
logP2.0351
PSA242.13
MR207.512
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-675.55969
PM7_Total_Energy_ev-10629.92228
PM7_Electronic_Energy_ev-137745.13156
PM7_Dipole_Debye8.25925
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.047
PM7_LUMO_Energy_ev1.103
PM7_COSMO_Area_square_ang719.76
PM7_COSMO_Volue_cubic_ang1001.52
PM7_Electron_Affinity_ev-1.103
PM7_Ionization_Energy_ev9.047
PM7_Energy_Gap_ev10.15
PM7_Global_Hardness_ev5.075
PM7_Global_Softness_ev0.19704433497536947
PM7_Chemical_Potential_ev-3.972
PM7_Electronigativity_ev3.972
PM7_Back_Donation_Energy_ev-1.26875
PM7_Electrophilicity_ev1.5543629556650247
OPENEYE_Name(2~{S},4~{a}~{R},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~{R},5~{R},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-methoxycarbonyl-2,6~{a},6~{b},9,9,12~{a}-hexamethyl-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)O)C)C)C)C(=O)O)(C(=O)OC)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]3C[C@](C)(CC2)C(=O)OC)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
InChI1/C43H68O15/c1-38(2)25-10-13-42(6)26(9-8-21-22-18-39(3,37(53)54-7)14-16-43(22,36(51)52)17-15-41(21,42)5)40(25,4)12-11-27(38)57-34-32(50)30(48)33(24(20-45)56-34)58-35-31(49)29(47)28(46)23(19-44)55-35/h8,22-35,44-50H,9-20H2,1-7H3,(H,51,52)/f/h51H
InChI_3D1S/C43H68O15/c1-38(2)25-10-13-42(6)26(9-8-21-22-18-39(3,37(53)54-7)14-16-43(22,36(51)52)17-15-41(21,42)5)40(25,4)12-11-27(38)57-34-32(50)30(48)33(24(20-45)56-34)58-35-31(49)29(47)28(46)23(19-44)55-35/h8,22-35,44-50H,9-20H2,1-7H3,(H,51,52)/t22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,39-,40-,41+,42+,43-/m0/s1
AuxInfo1/1/N:39,40,36,37,35,38,41,1,5,6,7,13,12,11,8,10,9,14,42,43,2,15,25,26,17,16,18,21,19,20,23,24,22,28,27,3,4,34,31,32,29,33,30,54,55,51,49,50,52,53,44,48,45,56,46,47,57,58/E:(1,2)(51,52)/F:39,40,36,37,35,38,41,1,5,6,7,13,12,11,8,10,9,14,42,43,2,15,25,26,17,16,18,21,19,20,23,24,22,28,27,3,4,34,31,32,29,33,30,54,55,51,49,50,52,53,48,44,45,56,46,47,57,58/E:(1,2)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s10;s6;s7;;s2s14;s5;s6;s7;;;s19;s20;s19;s20;s21;s22;s23;s24;s2s8;s3s9s10s15;s4s11s14;s13s16s17;s12s16s29;s17s18;s29;s31;s32;s33;s34;s34;;s25;s26;d3;d4;s25s27;s26s28;s3;s19;s20;s21;s23;s24;s42;s43;s4s41;s18s28;s22s27;s1;s5;s5;s6;s6;s7;s7;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;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s48;s49;s50;s51;s52;s53;s54;s55;/rC:1.9129,10.9295,0;2.5678,11.6984,0;4.0067,14.7801,0;-.2591,15.1321,0;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;1.5247,14.5809,0;4.9014,10.3865,0;2.9422,8.0803,0;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;;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;3.5672,11.5179,0;2.8794,13.4415,0;.8685,13.7938,0;3.5923,8.8402,0;3.9055,10.5653,0;4.9172,7.7144,0;2.9198,10.7557,0;-.6462,12.9174,0;3.9269,7.8979,0;4.2452,9.6248,0;6.0323,6.3656,0;6.4392,8.5782,0;-.5634,16.8372,0;-1.4725,3.1448,0;.9695,6.0302,0;3.6663,15.7204,0;-1.2436,14.9564,0;0,2.0104,0;2.4353,4.8872,0;4.9912,14.6047,0;1.1236,-1.3417,0;3.5392,1.5286,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.0193,3.6613,0;-1.8182,4.0831,0;.6293,6.9705,0;.0809,16.0725,0;3.651,5.3107,0;1.2132,2.441,0;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;1.6946,15.0512,0;1.091,14.8297,0;5.3941,10.4719,0;4.9029,10.8865,0;2.6247,8.4665,0;2.5065,7.835,0;.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;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.3597,1.4149,0;1.0721,4.2997,0;1.3597,1.4149,0;3.7915,4.2837,0;2.5387,11.0794,0;3.3009,10.4321,0;2.5961,10.3746,0;-.8966,13.3502,0;-.3958,12.4846,0;-1.079,12.667,0;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;5.6469,6.0471,0;6.3508,5.9803,0;6.4176,6.6842,0;6.686,8.1433,0;6.1924,9.013,0;6.874,8.825,0;-.1811,17.1594,0;-.9458,16.515,0;-.8856,17.2196,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.4993,5.8601,0;1.4397,6.2003,0;5.3132,14.9872,0;.9521,-1.8113,0;3.365,1.0599,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.3381,3.2761,0;-2.311,4.168,0;.137,7.0583,0;
DuplicatesChEBI10092
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10092.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10092.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10092.sdf