CompChem-Database: details for selected entry

ChEBI192885_s0 (106389)

FormulaC46H76O15
MW869.1
InChIKeyHMPXCABYJUUDEV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms61
Number_Rings6
Number_Bonds142
Rotat_Bonds22
Unbranched_Chain3
Chiral_Centers21
ONatoms15
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors14
Lipinski_HB_Donors9
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP3.33
logP2.2468
PSA245.29
MR224.683
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-691.76123
PM7_Total_Energy_ev-11106.06013
PM7_Electronic_Energy_ev-160739.68094
PM7_Dipole_Debye4.85103
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.409
PM7_LUMO_Energy_ev-0.292
PM7_COSMO_Area_square_ang708.98
PM7_COSMO_Volue_cubic_ang1071.39
PM7_Electron_Affinity_ev0.292
PM7_Ionization_Energy_ev9.409
PM7_Energy_Gap_ev9.117
PM7_Global_Hardness_ev4.5585
PM7_Global_Softness_ev0.21937040693210486
PM7_Chemical_Potential_ev-4.8505
PM7_Electronigativity_ev4.8505
PM7_Back_Donation_Energy_ev-1.139625
PM7_Electrophilicity_ev2.5806021991883297
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},12~{R},13~{S},14~{R},17~{R})-17-[(1~{S})-1,5-dimethyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-but-2-enoate
SMILESC(=CC)C(=O)OCC1C(C(C(C(O1)OC2CC3(C(CC(C4C3(CCC4C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C6(C2C(C(CC6)O)(C)C)C)C)O)O)O
Canonical_SMILESC/C=C/C(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]([C@]4([C@@H]2C(C)(C)[C@@H](CC4)O)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@H]2[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)O)[C@H]([C@H]([C@H]1O)O)O
InChI1/C46H76O15/c1-10-12-31(50)57-22-28-34(52)36(54)37(55)40(60-28)58-26-20-45(8)29(43(6)17-15-30(49)42(4,5)39(26)43)19-25(48)32-24(14-18-44(32,45)7)46(9,16-11-13-23(2)3)61-41-38(56)35(53)33(51)27(21-47)59-41/h10,12-13,24-30,32-41,47-49,51-56H,11,14-22H2,1-9H3
InChI_3D1S/C46H76O15/c1-10-12-31(50)57-22-28-34(52)36(54)37(55)40(60-28)58-26-20-45(8)29(43(6)17-15-30(49)42(4,5)39(26)43)19-25(48)32-24(14-18-44(32,45)7)46(9,16-11-13-23(2)3)61-41-38(56)35(53)33(51)27(21-47)59-41/h10,12-13,24-30,32-41,47-49,51-56H,11,14-22H2,1-9H3/b12-10+/t24-,25-,26-,27+,28+,29-,30-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,43+,44-,45-,46+/m1/s1
AuxInfo1/0/N:33,34,35,39,40,36,37,38,41,2,42,1,3,6,7,45,9,8,10,11,43,44,4,15,17,18,25,26,12,16,5,13,22,21,20,19,23,24,14,27,28,32,29,30,31,46,58,51,50,47,55,54,53,52,56,57,59,60,49,48,61/E:(2,3)(4,5)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s1;;;s6;s7;;;s10;;;s6s13;s7;s10s13;s11s14;;;s19;s20;s19;s20;s22;s21;s23;s24;s9s12s14;s8s13;s11s12s30;s14s16;s2;s4;s4;s29;s30;s31;s32;s32;;s3;s25;s26;s42;s15s41s45;d5;s26s27;s25s28;s16;s17;s19;s20;s21;s22;s23;s24;s43;s5s44;s18s27;s28s46;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;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;s44;s44;s45;s45;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:-5.2035,1.609,0;-5.8478,2.3738,0;-4.0369,9.2048,0;-4.8072,8.5672,0;-4.2191,1.7846,0;-2.4842,5.7425,0;3.7607,6.3787,0;-2.1418,4.7922,0;2.7723,6.5636,0;.8052,6.9266,0;.829,4.2606,0;1.1412,5.977,0;-.8437,6.3336,0;2.4654,4.8454,0;-1.8344,6.5194,0;4.1004,5.4322,0;-.1911,7.1046,0;1.8182,4.0831,0;;-.2085,11.7399,0;-.8675,.4975,0;-1.1909,11.9269,0;.8675,.4975,0;.1262,10.7976,0;-1.8452,11.1639,0;-.8675,1.5027,0;.8675,1.5027,0;-.5281,10.0345,0;2.1269,5.7924,0;-.5013,5.3834,0;.4886,5.206,0;3.4516,4.6706,0;-6.8323,2.1982,0;-5.7446,8.9155,0;-4.6402,7.5812,0;1.4779,5.0316,0;-.4171,4.3869,0;.1499,6.1469,0;2.8479,3.028,0;4.9625,3.7876,0;-.2874,7.8114,0;-3.0995,8.8565,0;-2.7184,10.6766,0;-2.5903,1.1954,0;-2.1621,8.5081,0;-1.2248,8.1598,0;-3.8789,2.725,0;0,2.0104,0;-1.5171,10.2138,0;5.6207,6.2988,0;.4123,8.7473,0;1.1236,-1.3417,0;1.5178,12.0271,0;-1.4629,-1.1481,0;-.5717,13.5637,0;2.5912,.7997,0;.7616,10.0254,0;-3.2057,11.5498,0;-3.5748,1.0198,0;1.2132,2.441,0;-.8764,9.0971,0;-5.3736,1.1389,0;-5.6777,2.844,0;-4.1204,9.6978,0;-2.8056,6.1255,0;-2.9177,5.4932,0;4.2537,6.4623,0;3.7649,6.8787,0;-2.6122,4.6227,0;-1.9723,4.3218,0;2.9463,7.0323,0;2.3399,6.8147,0;1.2982,7.0101,0;.8075,7.4266,0;.3363,4.1754,0;.8274,3.7606,0;1.4664,6.3568,0;-1.1678,5.9528,0;2.788,5.2274,0;-2.2667,6.7705,0;4.4193,5.0471,0;-.6232,7.3562,0;2.25,3.831,0;-.321,-.3833,0;-.2027,12.2399,0;-1.36,.5838,0;-1.621,12.182,0;1.0376,.0273,0;.5614,11.0438,0;-2.1617,11.5509,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.0973,9.7807,0;-6.7445,1.706,0;-6.9201,2.6905,0;-7.3245,2.1104,0;-5.5704,9.3842,0;-5.9188,8.4468,0;-6.2133,9.0897,0;-5.1332,7.4977,0;-4.1472,7.6647,0;-4.5567,7.0882,0;1.8582,4.7071,0;1.0975,5.3562,0;1.1533,4.6513,0;-.9153,4.3448,0;.0811,4.429,0;-.375,3.8887,0;.6204,6.3163,0;-.3205,5.9776,0;-.0194,6.6174,0;2.3786,3.2004,0;3.3173,2.8555,0;2.6755,2.5587,0;4.7102,3.3559,0;5.2148,4.2193,0;5.3942,3.5353,0;-.1132,8.2801,0;.1813,7.6373,0;-.4616,7.3427,0;-2.9253,9.3251,0;-3.2737,8.3878,0;-3.155,10.4329,0;-2.4748,10.2399,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.988,8.9768,0;-2.3363,8.0394,0;6.0523,6.0465,0;.905,8.8327,0;.9521,-1.8113,0;1.6933,12.4953,0;-1.9551,-1.2359,0;-.8882,13.9508,0;2.9122,.4164,0;1.2548,10.1074,0;-3.7057,11.5571,0;
DuplicatesChEBI192885_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192885_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192885_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192885_s0.sdf