CompChem-Database: details for selected entry

ChEBI184425_s0 (99146)

FormulaC41H60O15
MW792.92
InChIKeyJZICHZJWNUYONS-URADLMTDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms116
Number_Heavy_Atoms56
Number_Rings7
Number_Bonds122
Rotat_Bonds14
Unbranched_Chain2
Chiral_Centers15
ONatoms15
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors11
Lipinski_HB_Donors6
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP4.94
logP4.4128
PSA235.81
MR197.243
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-647.28984
PM7_Total_Energy_ev-10276.00967
PM7_Electronic_Energy_ev-128245.03398
PM7_Dipole_Debye3.40094
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.049
PM7_LUMO_Energy_ev-0.059
PM7_COSMO_Area_square_ang665.43
PM7_COSMO_Volue_cubic_ang939.38
PM7_Electron_Affinity_ev0.059
PM7_Ionization_Energy_ev9.049
PM7_Energy_Gap_ev8.99
PM7_Global_Hardness_ev4.495
PM7_Global_Softness_ev0.22246941045606228
PM7_Chemical_Potential_ev-4.554
PM7_Electronigativity_ev4.554
PM7_Back_Donation_Energy_ev-1.12375
PM7_Electrophilicity_ev2.3068872080088987
OPENEYE_Name(2~{R},3~{S},4~{a}~{R},5~{R},7~{S},8~{S},8~{a}~{S})-7-[[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-carboxy-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4~{a},5,7,8,8~{a}-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILESOC(=O)CO[C@@H]1O[C@H]2[C@H](O)[C@H](O[C@H]([C@@H]2O[C@]1(O)C(=O)O)C(=O)O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C
InChI1/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)/f/h42,45,47,49H
InChI_3D1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)/t21-,22+,23+,24-,26+,27+,28-,29-,31+,34-,37+,38-,39-,40+,41-/m1/s1
AuxInfo1/1/N:37,38,39,40,35,34,36,1,7,8,9,14,13,15,10,12,11,16,41,2,17,20,19,23,6,24,22,21,18,3,25,4,5,26,32,33,30,27,31,28,29,45,52,53,42,49,43,50,44,51,54,56,55,46,47,48/E:(1,2)(3,4)(42,43)(45,46)(47,48)(49,50)/F:37,38,39,40,35,34,36,1,7,8,9,14,13,15,10,12,11,16,41,2,17,20,19,23,6,24,22,21,18,3,25,4,5,26,32,33,30,27,31,28,29,52,45,53,49,42,50,43,51,44,54,56,55,46,47,48/E:(1,2)(3,4)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;;;;s10;;s8;s9;s12;;s2s16;s3;s7;s8;s18;s21;s9;s22;s24;;s2s10;s4s11s12s17;s5s26;s14s19s20;s13s19s27;s15s16;s20s23;s27;s30;s31;s32;s32;s33;s33;s6;d3;d4;d5;d6;s18s25;s22s26;s21s29;s3;s4;s5;s6;s24;s29;s23s25;s26s41;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s49;s50;s51;s52;s53;s54;/rC:1.7663,5.8387,0;2.4137,6.614,0;3.2461,-2.271,0;3.8225,9.7095,0;-.5954,-2.6513,0;-1.0369,2.8151,0;2.1126,4.8882,0;5.113,4.3746,0;3.1641,2.0581,0;4.0755,7.2333,0;3.7162,8.192,0;2.3516,9.3203,0;4.76,5.3249,0;2.8233,2.9997,0;1.3426,9.4862,0;1.0518,7.7384,0;2.0583,7.5686,0;2.6038,-1.5046,0;3.1167,4.7121,0;4.4566,3.5948,0;1.7371,-1.0057,0;1.7358,0,0;4.1577,1.8815,0;2.6012,.5067,0;3.4735,.0022,0;;3.4148,6.4433,0;2.7083,8.36,0;0,-1.0057,0;3.466,3.7659,0;3.7623,5.494,0;.6941,8.6928,0;4.8018,2.6531,0;2.7749,5.6748,0;4.1057,4.5346,0;4.8815,6.8394,0;-.4465,10.02,0;-.812,7.8017,0;5.9299,1.3152,0;6.3153,3.5316,0;-.6913,1.8767,0;2.9036,-3.2105,0;3.473,10.6465,0;-1.5799,-2.8268,0;-.3971,3.5836,0;3.4748,-1.0035,0;.8679,.5078,0;.8679,-1.5035,0;4.231,-2.098,0;4.8087,9.5437,0;.0488,-3.4161,0;-2.0224,2.9849,0;1.4712,1.843,0;-1.7237,-.7034,0;3.8156,.9419,0;-.3456,.9384,0;1.2738,5.9249,0;1.6202,4.8011,0;2.1129,4.3882,0;5.4349,3.992,0;5.545,4.6263,0;2.6716,1.9721,0;3.1634,1.5581,0;4.3985,6.8516,0;4.5067,7.4862,0;4.2078,8.2834,0;3.7116,8.692,0;2.8433,9.4112,0;2.3466,9.8203,0;5.2518,5.415,0;4.7566,5.8249,0;2.5021,3.3828,0;2.39,2.7502,0;1.5079,9.9581,0;.9065,9.7308,0;.5602,7.6473,0;1.0559,7.2384,0;2.5514,7.4862,0;2.2825,-1.8877,0;2.7964,4.3282,0;4.1363,3.2109,0;1.3044,-.7552,0;2.1697,-.2484,0;4.591,1.6321,0;2.922,.8902,0;3.966,-.0843,0;-.4922,-.0878,0;2.3907,5.9948,0;2.4549,5.2906,0;3.1591,5.3549,0;3.7213,4.8544,0;4.49,4.2147,0;4.4255,4.9189,0;5.2659,6.5196,0;4.4971,7.1591,0;5.2012,7.2238,0;-.0673,10.3459,0;-.8257,9.6941,0;-.7724,10.3992,0;-1.0666,8.232,0;-.5574,7.3714,0;-1.2423,7.5471,0;5.5477,.9929,0;6.3121,1.6375,0;6.2522,.933,0;6.5663,3.0992,0;6.0643,3.964,0;6.7477,3.7826,0;-.2221,2.0496,0;-1.1605,1.7039,0;4.5522,-2.4812,0;5.127,9.9293,0;-.1213,-3.8863,0;-2.1952,3.4541,0;.9791,1.7543,0;-2.0447,-1.0868,0;
DuplicatesChEBI184425_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184425_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184425_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184425_s0.sdf