CompChem-Database: details for selected entry

ChEBI192905_s0 (106401)

FormulaC51H76O16
MW945.15
InChIKeyZIEJINKTIDWSTF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms67
Number_Rings8
Number_Bonds150
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers18
ONatoms16
HB_Donor8
HB_Acceptor10
OpenEye_HB_Donors8
OpenEye_HB_Acceptors12
Lipinski_HB_Donors8
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP4.96
logP3.8241
PSA251.36
MR243.75
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-711.35747
PM7_Total_Energy_ev-12015.715
PM7_Electronic_Energy_ev-178457.75884
PM7_Dipole_Debye2.8125
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.695
PM7_LUMO_Energy_ev-0.048
PM7_COSMO_Area_square_ang733.58
PM7_COSMO_Volue_cubic_ang1158.35
PM7_Electron_Affinity_ev0.048
PM7_Ionization_Energy_ev8.695
PM7_Energy_Gap_ev8.647
PM7_Global_Hardness_ev4.3235
PM7_Global_Softness_ev0.23129409043598936
PM7_Chemical_Potential_ev-4.3715
PM7_Electronigativity_ev4.3715
PM7_Back_Donation_Energy_ev-1.080875
PM7_Electrophilicity_ev2.2100164507921822
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{S})-5-hydroxy-3-[3-(4-hydroxy-3-methoxy-phenyl)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] (4~{a}~{S},5~{S},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},10~{R},12~{a}~{S},14~{b}~{R})-5,10-dihydroxy-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}-carboxylate
SMILESc1cc(c(cc1CCC(=O)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)O)C)(C)C)O)OC8C(C(C(C(O8)CO)O)O)O)OC)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@@H]([C@H]2OC(=O)CCc2ccc(c(c2)OC)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)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3
InChI_3D1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3/t28-,30+,32+,33-,34+,35-,36+,38+,39+,40+,41+,42+,43-,44-,48-,49+,50+,51+/m1/s1
AuxInfo1/0/N:44,45,46,47,42,43,41,48,1,49,7,2,11,50,12,13,16,15,17,14,3,18,19,51,20,4,8,21,5,26,6,32,23,22,24,25,10,29,27,30,28,31,33,34,9,39,40,37,38,35,36,63,56,59,57,58,53,61,60,62,52,64,54,55,66,67,65/E:(1,2)(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s7;;;;s12;s13;s14;;;;s8s18;s11;s12;s13;s19;s20;;s26;s27;s27;s28;s29;s30;s31;s8s19;s9s14s21s25;s16s22s23;s15s22s35;s17s18;s23s24;s35;s37;s38;s39;s39;s40;s40;;s4;s10s49;s32;d9;d10;s20s34;s32s33;s5;s24;s25;s26;s27;s29;s30;s51;s6s48;s9s34;s10s31;s28s33;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s56;s57;s58;s59;s60;s61;s62;s63;/rC:6.2334,3.1961,0;7.2176,3.373,0;6.5356,1.4875,0;5.8891,2.2572,0;7.8641,2.6033,0;7.5264,1.6566,0;1.2334,7.5427,0;.8789,6.5969,0;.5734,3.2096,0;2.9341,1.7391,0;.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;-.4137,8.1592,0;-2.0477,8.7703,0;-2.3324,10.486,0;.1717,4.6769,0;-.8675,.4975,0;2.6377,-3.6084,0;;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,.4975,0;.9026,-3.6135,0;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;7.828,-.049,0;4.9041,2.0845,0;3.9191,1.9118,0;-.8229,-3.3215,0;-.412,3.0398,0;2.2921,2.5057,0;0,2.0104,0;.8937,-2.6083,0;8.8483,2.7804,0;-2.3115,12.2359,0;-1.346,3.8057,0;-1.4629,-1.1481,0;4.3605,-3.301,0;2.906,-5.4485,0;3.2329,-.9627,0;-1.8089,-3.1546,0;8.1695,.8909,0;1.2132,2.441,0;2.5912,.7997,0;1.1236,-1.3417,0;5.9118,3.5789,0;7.3877,3.8432,0;6.3634,1.018,0;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;-.2384,8.6274,0;-1.8725,9.2386,0;-2.8239,10.5781,0;.3415,4.2066,0;-1.36,.5838,0;2.8106,-4.0775,0;-.321,-.3833,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.0376,.0273,0;.7339,-4.0841,0;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;7.358,.1218,0;8.2979,-.2197,0;7.6572,-.5189,0;4.9904,1.592,0;4.8177,2.577,0;3.8328,2.4043,0;4.0055,1.4193,0;-.9063,-3.8145,0;-.7395,-2.8285,0;9.0177,3.2508,0;-2.7415,12.491,0;-1.7784,4.0568,0;-1.9551,-1.2359,0;4.6827,-3.6834,0;2.7373,-5.9192,0;3.7251,-.8749,0;-2.1276,-3.5399,0;
DuplicatesChEBI192905_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192905_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192905_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192905_s0.sdf