CompChem-Database: details for selected entry

ChEBI186790_s0 (101276)

FormulaC43H72O17
MW861.03
InChIKeyJRBZRACFBGYSHE-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms60
Number_Rings7
Number_Bonds138
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers23
ONatoms17
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors16
Lipinski_HB_Donors12
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP0.59
logP-1.3289
PSA296.75
MR211.237
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-784.15759
PM7_Total_Energy_ev-11274.45272
PM7_Electronic_Energy_ev-158875.58299
PM7_Dipole_Debye4.85175
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.761
PM7_LUMO_Energy_ev0.942
PM7_COSMO_Area_square_ang677.98
PM7_COSMO_Volue_cubic_ang1030.65
PM7_Electron_Affinity_ev-0.942
PM7_Ionization_Energy_ev9.761
PM7_Energy_Gap_ev10.703
PM7_Global_Hardness_ev5.3515
PM7_Global_Softness_ev0.1868634962160142
PM7_Chemical_Potential_ev-4.4095
PM7_Electronigativity_ev4.4095
PM7_Back_Donation_Energy_ev-1.337875
PM7_Electrophilicity_ev1.8166579697281136
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{S},3~{S},4~{R},6~{R},7~{S},8~{S},11~{S},12~{S},14~{R},15~{R},16~{R})-4,6,14-trihydroxy-15-[(1~{R},4~{R})-4-hydroxy-1,5-dimethyl-4-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]hexyl]-7,12,16-trimethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylate
SMILESC(=O)(C1(C2CCC3C4(C2(C4)C(CC1O)O)CCC5(C3(CC(C5C(C)CCC(COC6C(C(C(C(O6)CO)O)O)O)(C(C)C)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](OC[C@](C(C)C)(CC[C@H]([C@H]2[C@H](O)C[C@@]3([C@]2(C)CC[C@@]24[C@H]3CC[C@H]3[C@]4(C2)[C@H](O)C[C@H]([C@@]3(C)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O)C)C)O)[C@H]([C@H]([C@H]1O)O)O
InChI1/C43H72O17/c1-19(2)42(56,18-57-35-33(53)31(51)29(49)22(15-44)58-35)10-9-20(3)28-21(46)14-39(5)24-7-8-25-40(6,37(55)60-36-34(54)32(52)30(50)23(16-45)59-36)26(47)13-27(48)43(25)17-41(24,43)12-11-38(28,39)4/h19-36,44-54,56H,7-18H2,1-6H3
InChI_3D1S/C43H72O17/c1-19(2)42(56,18-57-35-33(53)31(51)29(49)22(15-44)58-35)10-9-20(3)28-21(46)14-39(5)24-7-8-25-40(6,37(55)60-36-34(54)32(52)30(50)23(16-45)59-36)26(47)13-27(48)43(25)17-41(24,43)12-11-38(28,39)4/h19-36,44-54,56H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,38-,39+,40+,41+,42+,43-/m1/s1
AuxInfo1/0/N:34,35,33,31,32,30,3,2,38,39,5,4,6,7,37,36,8,40,42,41,14,22,21,10,9,12,13,11,18,17,16,15,20,19,24,23,1,28,29,25,26,43,27,57,56,49,47,48,53,52,51,50,55,54,44,58,60,46,45,59/E:(1,2)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s3;;s6;s6;s7s11;;;s15;s16;s15;s16;s17;s18;s19;s20;s1s9s12;s4s8s10;s8s9s13s26;s5s11;s7s10s28;s25;s28;s29;;;;s21;s22;;s38;;s11s33s38;s34s35;s39s40s42;d1;s21s23;s22s24;s12;s13;s14;s15;s16;s17;s18;s19;s20;s36;s37;s43;s1s23;s24s40;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:.5734,3.2096,0;2.5606,4.7499,0;3.2076,5.5187,0;1.5239,7.5772,0;2.1717,8.3456,0;-.4112,5.2756,0;4.507,7.2652,0;.8785,6.8084,0;1.5756,4.9223,0;2.8579,6.4644,0;3.9492,8.7902,0;-.069,4.3257,0;.2351,6.0479,0;4.7821,8.2304,0;;-2.9436,9.1364,0;-.8675,.4975,0;-3.5098,9.9607,0;.8675,.4975,0;-1.9462,9.2087,0;-.8675,1.5027,0;-3.0741,10.8666,0;.8675,1.5027,0;-1.5106,10.1146,0;.9192,4.1479,0;1.8703,6.639,0;1.2275,5.8648,0;3.1593,8.1712,0;3.5041,7.2287,0;2.4308,3.2662,0;2.517,7.4047,0;4.2695,5.6549,0;3.4498,10.743,0;2.0807,13.5935,0;.6667,13.616,0;-2.5903,1.1954,0;-2.9076,12.6086,0;2.0358,10.7654,0;1.34,11.4837,0;-.074,11.5062,0;2.7316,10.0472,0;1.3625,12.8977,0;.6442,12.2019,0;-.412,3.0398,0;0,2.0104,0;-2.0723,10.9481,0;-1.7935,4.0275,0;-1.2789,6.9256,0;5.6012,9.7769,0;1.1236,-1.3417,0;-2.5126,7.4403,0;-1.4629,-1.1481,0;-4.7596,8.7357,0;2.5912,.7997,0;-.2619,8.734,0;-3.5748,1.0198,0;-2.8125,13.6041,0;-.0516,12.9202,0;1.2132,2.441,0;-.7923,10.8104,0;2.9934,4.4997,0;2.3897,4.28,0;3.6399,5.77,0;3.5293,5.1359,0;1.0915,7.3262,0;1.2025,7.9602,0;1.7391,8.5963,0;2.3432,8.8153,0;-.8447,5.0264,0;-.7325,5.6587,0;4.9995,7.1792,0;4.4729,6.7664,0;.3866,6.7191,0;.8759,7.3084,0;1.7457,4.4521,0;2.5374,6.0807,0;4.2699,9.1738,0;-.0707,3.8257,0;.4084,6.5169,0;5.246,8.0439,0;-.321,-.3833,0;-3.3991,8.93,0;-1.36,.5838,0;-3.9162,10.252,0;1.0376,.0273,0;-1.9967,8.7113,0;-1.0404,1.9719,0;-3.5558,11.0008,0;1.3597,1.4149,0;-1.105,9.8221,0;2.6827,3.6981,0;2.1788,2.8343,0;2.8627,3.0142,0;2.9002,7.0836,0;2.1338,7.7258,0;2.1959,7.0215,0;3.8199,5.4362,0;4.7191,5.8736,0;4.4882,5.2053,0;3.1019,11.1021,0;3.7977,10.3838,0;3.8089,11.0909,0;1.7328,13.9526,0;2.4286,13.2344,0;2.4398,13.9414,0;.3075,13.2681,0;.3188,13.9751,0;1.0258,13.9639,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.4054,12.6562,0;-2.4099,12.5611,0;2.3949,11.1133,0;1.6766,10.4175,0;1.6991,11.8316,0;.9809,11.1358,0;.2738,11.147,0;-.4219,11.8653,0;2.3724,9.6993,0;1.7103,12.5386,0;-1.966,3.5582,0;-1.278,7.4256,0;6.1008,9.7952,0;.9521,-1.8113,0;-2.8707,7.0913,0;-1.9551,-1.2359,0;-5.2412,8.87,0;2.9122,.4164,0;-.1387,8.2494,0;-3.7449,.5497,0;-3.2197,13.8942,0;-.5365,12.7985,0;
DuplicatesChEBI186790_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186790_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186790_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186790_s0.sdf