CompChem-Database: details for selected entry

ChEBI180812_s0 (96599)

FormulaC58H94O25
MW1191.37
InChIKeySNUYYOZIHXZPOM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms177
Number_Heavy_Atoms83
Number_Rings10
Number_Bonds186
Rotat_Bonds27
Unbranched_Chain2
Chiral_Centers31
ONatoms25
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors14
OpenEye_HB_Acceptors24
Lipinski_HB_Donors14
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP1.27
logP-1.9053
PSA392.59
MR285.061
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1122.97216
PM7_Total_Energy_ev-15775.72501
PM7_Electronic_Energy_ev-270734.7301
PM7_Dipole_Debye6.19162
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.065
PM7_LUMO_Energy_ev0.314
PM7_COSMO_Area_square_ang849.19
PM7_COSMO_Volue_cubic_ang1429.39
PM7_Electron_Affinity_ev-0.314
PM7_Ionization_Energy_ev9.065
PM7_Energy_Gap_ev9.379
PM7_Global_Hardness_ev4.6895
PM7_Global_Softness_ev0.21324234993069624
PM7_Chemical_Potential_ev-4.3755
PM7_Electronigativity_ev4.3755
PM7_Back_Donation_Energy_ev-1.172375
PM7_Electrophilicity_ev2.0412624213668833
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{S})-3-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl] (4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-10-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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}-carboxylate
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C(=O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)O)O)O)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@H]2OC[C@@H]([C@@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O)O)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C58H94O25/c1-24-44(80-47-41(70)34(63)27(61)22-74-47)40(69)43(72)48(76-24)81-45-35(64)28(62)23-75-50(45)83-52(73)58-17-15-53(2,3)19-26(58)25-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-57(32,8)56(25,7)16-18-58)79-51-46(39(68)37(66)30(21-60)78-51)82-49-42(71)38(67)36(65)29(20-59)77-49/h9,24,26-51,59-72H,10-23H2,1-8H3
InChI_3D1S/C58H94O25/c1-24-44(80-47-41(70)34(63)27(61)22-74-47)40(69)43(72)48(76-24)81-45-35(64)28(62)23-75-50(45)83-52(73)58-17-15-53(2,3)19-26(58)25-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-57(32,8)56(25,7)16-18-58)79-51-46(39(68)37(66)30(21-60)78-51)82-49-42(71)38(67)36(65)29(20-59)77-49/h9,24,26-51,59-72H,10-23H2,1-8H3/t24-,26+,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,55-,56+,57+,58+/m0/s1
AuxInfo1/0/N:49,53,54,55,56,51,50,52,1,4,5,6,11,10,12,7,9,8,13,57,58,14,15,37,2,16,20,21,35,36,18,17,19,22,23,27,28,24,25,26,30,31,32,29,33,34,38,40,39,41,42,3,47,48,45,43,46,44,77,78,65,66,67,68,72,73,69,70,71,74,75,76,59,60,61,64,62,63,80,81,82,83,79/E:(2,3)(4,5)/rA:177cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;;s2s13;s4;s5;s6;s14;s15;s20;s21;;;;s24;s25;s26;s22;s24;s26;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s2s7;s3s8s9s16;s11s17s18;s10s17s43;s12s13;s18s19;s37;s43;s45;s46;s47;s47;s48;s48;s35;s36;d3;s14s38;s15s41;s35s39;s36s42;s37s40;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31;s32;s57;s58;s3s41;s19s42;s29s38;s33s40;s34s39;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s58;s58;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;/rC:8.7851,1.9467,0;8.1414,2.725,0;6.7475,5.8273,0;8.4342,.9978,0;5.4314,.4986,0;7.3691,-1.8272,0;6.4826,3.3523,0;6.8465,4.3093,0;8.2165,5.4311,0;5.789,1.4472,0;7.7144,-.8873,0;9.2263,5.5921,0;9.5086,3.8429,0;-.8675,1.5027,0;6.0083,7.9353,0;8.5014,3.6779,0;7.4293,.8265,0;6.0841,-.2843,0;6.3747,-1.999,0;-.8675,.4975,0;5.1423,8.4456,0;;4.2733,7.9507,0;3.1081,-5.7801,0;8.4107,-6.8037,0;2.6828,3.5806,0;3.0936,-6.78,0;9.2825,-6.3137,0;1.8182,4.0831,0;.8675,.4975,0;3.9785,-5.2877,0;3.5532,4.073,0;4.2615,6.9507,0;7.5476,-6.2987,0;3.9582,-7.2927,0;9.2912,-5.3086,0;1.8241,5.0883,0;.8675,1.5027,0;4.8431,-5.8003,0;3.5591,5.0781,0;5.1276,6.4405,0;7.5563,-5.2935,0;7.1395,2.5591,0;7.8551,4.4725,0;7.0755,-.1179,0;6.7874,1.6115,0;9.8709,4.7956,0;5.7344,-1.2244,0;1.4839,6.0287,0;7.7757,1.7876,0;6.7272,-1.0553,0;6.4341,.676,0;11.0179,6.1173,0;11.3728,3.8973,0;4.5998,-2.5568,0;4.2251,-.3386,0;5.0621,-8.6506,0;9.9104,-3.6718,0;7.1015,6.7626,0;0,2.0104,0;6.0054,6.9301,0;4.8373,-6.8055,0;8.4281,-4.7934,0;2.6946,5.5909,0;-1.4629,-1.1481,0;4.0267,9.7939,0;1.1236,-1.3417,0;2.5469,7.6637,0;2.5271,-4.1293,0;7.2756,-8.1356,0;3.7985,2.2323,0;1.3744,-6.4528,0;9.8636,-7.9644,0;2.5912,.7997,0;5.1176,-3.9591,0;5.2786,4.365,0;5.6929,-9.4266,0;10.2642,-2.7364,0;5.7605,5.6663,0;6.9655,-3.6463,0;1.2132,2.441,0;3.9103,6.0144,0;5.8265,-5.9816,0;9.278,2.0305,0;8.9262,.9084,0;8.4315,.4978,0;5.1077,.1175,0;5.0006,.7524,0;7.8612,-1.9156,0;7.3675,-2.3272,0;6.1578,2.9722,0;6.0526,3.6073,0;6.3553,4.4031,0;6.8535,4.8092,0;7.7253,5.5243,0;8.2239,5.931,0;5.2976,1.5397,0;5.7947,1.9472,0;8.0375,-.5056,0;8.1465,-1.1389,0;9.0632,6.0648,0;9.6636,5.8346,0;9.9998,3.7494,0;9.5022,3.343,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.1825,8.4039,0;6.5003,7.846,0;8.0079,3.5979,0;7.7478,.4411,0;6.4025,-.6697,0;5.9402,-2.2464,0;-1.36,.5838,0;5.4667,8.826,0;-.321,-.3833,0;4.1059,8.4219,0;2.6146,-5.8607,0;8.7284,-7.1898,0;2.3595,3.1991,0;2.9166,-7.2477,0;9.7757,-6.2316,0;1.3262,4.1724,0;1.0376,.0273,0;3.6608,-4.9015,0;3.7205,3.6018,0;3.7701,7.0428,0;7.3734,-6.7674,0;3.6316,-7.6713,0;9.7827,-5.4006,0;1.3314,5.0034,0;1.3597,1.4149,0;5.0186,-5.3322,0;4.0508,4.9875,0;4.8021,6.0609,0;7.0633,-5.3771,0;1.0137,5.8586,0;1.3138,6.4988,0;1.9541,6.1988,0;8.1615,2.1057,0;7.39,1.4695,0;8.0938,1.4019,0;7.1959,-1.2294,0;6.2585,-.8812,0;6.5531,-1.524,0;5.9663,.8527,0;6.9018,.4994,0;6.2574,.2083,0;10.6403,6.445,0;11.3956,5.7896,0;11.3456,6.495,0;11.6294,4.3263,0;11.8019,3.6406,0;11.1161,3.4682,0;4.2191,-2.2327,0;4.9805,-2.881,0;4.2757,-2.9375,0;3.972,-.7698,0;4.4782,.0926,0;3.7939,-.0855,0;4.6741,-8.966,0;5.45,-8.3352,0;10.378,-3.8487,0;9.4427,-3.4948,0;-1.9551,-1.2359,0;4.2009,10.2625,0;.9521,-1.8113,0;2.2293,8.0499,0;2.0357,-4.0373,0;7.443,-8.6067,0;3.6242,1.7636,0;1.0479,-6.8314,0;10.355,-8.0565,0;2.9122,.4164,0;5.609,-4.0512,0;5.4529,4.8337,0;5.5146,-9.8937,0;10.7577,-2.6558,0;
DuplicatesChEBI180812_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180812_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180812_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180812_s0.sdf