CompChem-Database: details for selected entry

ChEBI187869 (102265)

FormulaC54H82O6
MW827.24
InChIKeyREOINKKZEPWWGX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms60
Number_Rings3
Number_Bonds144
Rotat_Bonds26
Unbranched_Chain13
Chiral_Centers5
ONatoms6
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP16.02
logP13.3734
PSA96.36
MR254.752
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-251.32864
PM7_Total_Energy_ev-9511.02274
PM7_Electronic_Energy_ev-115251.69046
PM7_Dipole_Debye5.71866
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8
PM7_LUMO_Energy_ev-1.071
PM7_COSMO_Area_square_ang932.13
PM7_COSMO_Volue_cubic_ang1163.19
PM7_Electron_Affinity_ev1.071
PM7_Ionization_Energy_ev8
PM7_Energy_Gap_ev6.929
PM7_Global_Hardness_ev3.4645
PM7_Global_Softness_ev0.2886419396738346
PM7_Chemical_Potential_ev-4.5355
PM7_Electronigativity_ev4.5355
PM7_Back_Donation_Energy_ev-0.866125
PM7_Electrophilicity_ev2.9687920695627072
OPENEYE_Name[(1~{R},3~{S},6~{S})-6-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(2~{R},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-3,7,12,16-tetramethyl-2-oxo-octadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] tetradecanoate
SMILESC(=C1C(CC(CC1(C)O)O)(C)C)=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23C(CC(CC2(O3)C)OC(=O)CCCCCCCCCCCCC)(C)C)C)C)C)C
Canonical_SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)[C@]2([C@](C1)(C)O2)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)C)C)/C)/C
InChI1/C54H82O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-49(57)59-46-38-51(8,9)54(53(11,39-46)60-54)40-47(56)44(5)32-26-31-42(3)28-24-23-27-41(2)29-25-30-43(4)34-35-48-50(6,7)36-45(55)37-52(48,10)58/h23-32,34,45-46,55,58H,12-22,33,36-40H2,1-11H3
InChI_3D1S/C54H82O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-49(57)59-46-38-51(8,9)54(53(11,39-46)60-54)40-47(56)44(5)32-26-31-42(3)28-24-23-27-41(2)29-25-30-43(4)34-35-48-50(6,7)36-45(55)37-52(48,10)58/h23-32,34,45-46,55,58H,12-22,33,36-40H2,1-11H3/b24-23+,29-25+,31-26+,41-27+,42-28+,43-30+,44-32+/t35-,45+,46+,52-,53-,54+/m1/s1
AuxInfo1/0/N:41,32,33,31,34,35,36,38,39,37,40,44,46,48,50,52,54,53,51,49,47,45,4,5,6,7,10,11,8,12,9,13,43,3,1,20,21,22,23,42,15,16,14,17,24,25,18,2,19,26,28,27,29,30,58,55,56,59,60,57/E:(6,7)(8,9)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;;w6;w7;s4;s5;s6;s7;s3w12;s8w10;s9w11;w13;s17;;;;;;s20s21;s22s23;s2s20;s2s21;s22;s23;s28s29;s14;s15;s16;s17;s26;s26;s27;s28;s28;s29;;s18s30;s19;s41;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52s53;d18;d19;s29s30;s24;s27;s19s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;s31;s31;s32;s32;s32;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;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s58;s59;/rC:13.5941,-5.4475,0;14.4646,-6.9656,0;13.0966,-4.58,0;9.1068,-1.1042,0;8.6093,-.2367,0;12.1017,-2.845,0;5.6144,1.5042,0;11.6042,-1.9775,0;6.1119,.6367,0;10.1068,-1.1071,0;7.6093,-.2338,0;13.1017,-2.848,0;4.6144,1.5071,0;13.5991,-3.7155,0;10.6042,-1.9746,0;7.1119,.6337,0;4.117,2.3746,0;3.117,2.3775,0;-1.3247,-2.1211,0;14.4647,-8.7096,0;15.9697,-7.8465,0;;.8675,-1.5027,0;15.4647,-8.7096,0;0,-1.0052,0;13.9646,-7.8376,0;15.4697,-6.9745,0;.8675,.5077,0;1.735,-1.0009,0;1.735,0,0;14.5991,-3.7184,0;10.1017,-2.8392,0;7.6144,1.4983,0;4.6195,3.2391,0;12.6229,-8.9612,0;13.1979,-7.1956,0;17.1171,-6.384,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;-12.9491,1.021,0;2.6144,1.513,0;-1.6649,-3.0615,0;-12.0087,.6808,0;-2.6052,-2.7213,0;-11.0684,.3406,0;-3.5456,-2.3811,0;-10.128,.0004,0;-4.4859,-2.0409,0;-9.1877,-.3398,0;-5.4263,-1.7007,0;-8.2473,-.68,0;-6.3666,-1.3605,0;-7.307,-1.0202,0;2.6195,3.245,0;-1.9689,-1.3563,0;2.6018,-.5004,0;17.1068,-9.3146,0;15.3028,-5.9885,0;-.3402,-1.9456,0;12.5966,-4.5785,0;8.8555,-1.5365,0;8.8606,.1956,0;11.8504,-3.2773,0;5.8657,1.9364,0;11.8555,-1.5453,0;5.8606,.2044,0;10.3581,-.6748,0;7.3581,-.666,0;13.353,-2.4157,0;4.3632,1.0748,0;14.551,-9.2021,0;13.9945,-8.8797,0;16.354,-7.5266,0;16.3512,-8.1698,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;15.3769,-9.2018,0;-.4925,-.9189,0;14.6006,-3.2184,0;14.5977,-4.2184,0;15.0991,-3.7199,0;10.534,-3.0904,0;9.6694,-2.5879,0;9.8504,-3.2714,0;7.1821,1.7496,0;8.0467,1.247,0;7.8657,1.9306,0;4.1872,3.4904,0;5.0518,2.9879,0;4.8708,3.6714,0;12.944,-9.3445,0;12.3019,-8.5778,0;12.2396,-9.2822,0;12.8769,-7.5789,0;13.5189,-6.8122,0;12.8146,-6.8745,0;16.9484,-5.9134,0;17.2858,-6.8547,0;17.5878,-6.2153,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;-12.779,1.4911,0;-13.1192,.5508,0;-13.4193,1.1911,0;3.0467,1.2617,0;2.1822,1.7642,0;-1.835,-3.5316,0;-1.1947,-3.2316,0;-12.1789,.2106,0;-11.8386,1.1509,0;-2.4351,-2.2511,0;-2.7753,-3.1914,0;-11.2385,-.1296,0;-10.8983,.8107,0;-3.3755,-1.9109,0;-3.7157,-2.8512,0;-10.2981,-.4698,0;-9.9579,.4705,0;-4.3158,-1.5707,0;-4.656,-2.511,0;-9.3578,-.81,0;-9.0176,.1303,0;-5.2562,-1.2305,0;-5.5964,-2.1708,0;-8.4174,-1.1502,0;-8.0772,-.2099,0;-6.1965,-.8903,0;-6.5367,-1.8306,0;-7.4771,-1.4904,0;-7.1369,-.5501,0;17.1917,-9.8073,0;14.8342,-5.8143,0;
DuplicatesChEBI187869
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187869.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187869.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187869.sdf