CompChem-Database: details for selected entry

ChEBI187868 (102264)

FormulaC54H80O6
MW825.22
InChIKeyWLIMRWNKDQUCDB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms60
Number_Rings3
Number_Bonds142
Rotat_Bonds25
Unbranched_Chain13
Chiral_Centers5
ONatoms6
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP14.95
logP13.1494
PSA96.36
MR254.278
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-235.06829
PM7_Total_Energy_ev-9483.21817
PM7_Electronic_Energy_ev-125076.9772
PM7_Dipole_Debye5.43706
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.002
PM7_LUMO_Energy_ev-1.063
PM7_COSMO_Area_square_ang821.69
PM7_COSMO_Volue_cubic_ang1181.29
PM7_Electron_Affinity_ev1.063
PM7_Ionization_Energy_ev8.002
PM7_Energy_Gap_ev6.939
PM7_Global_Hardness_ev3.4695
PM7_Global_Softness_ev0.2882259691598213
PM7_Chemical_Potential_ev-4.5325
PM7_Electronigativity_ev4.5325
PM7_Back_Donation_Energy_ev-0.867375
PM7_Electrophilicity_ev2.9605932050727772
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] (~{Z})-tetradec-9-enoate
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)CCCCCCCC=CCCCC)(C)C)C)C)C)C
Canonical_SMILESCCCC/C=CCCCCCCCC(=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/C54H80O6/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/h15-16,23-32,34,45-46,55,58H,12-14,17-22,33,36-40H2,1-11H3
InChI_3D1S/C54H80O6/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/h15-16,23-32,34,45-46,55,58H,12-14,17-22,33,36-40H2,1-11H3/b16-15-,24-23+,29-25+,31-26+,41-27+,42-28+,43-30+,44-32+/t35-,45+,46+,52-,53-,54+/m1/s1
AuxInfo1/0/N:43,34,35,33,36,37,38,40,41,39,42,48,49,44,14,15,45,50,52,54,53,51,4,5,6,7,10,11,8,12,9,13,47,3,1,22,23,24,25,46,17,18,16,19,26,27,20,2,21,28,30,29,31,32,58,55,56,59,60,57/E:(6,7)(8,9)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;;w6;w7;s4;s5;s6;s7;;w14;s3w12;s8w10;s9w11;w13;s19;;;;;;s22s23;s24s25;s2s22;s2s23;s24;s25;s30s31;s16;s17;s18;s19;s28;s28;s29;s30;s30;s31;;s14;s15;s20s32;s21;s43;s44s48;s45;s47;s50;s51;s52s53;d20;d21;s31s32;s26;s29;s21s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;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;s42;s43;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;-3.6572,-11.114,0;-4.3014,-10.3492,0;13.5991,-3.7155,0;10.6042,-1.9746,0;7.1119,.6337,0;4.117,2.3746,0;3.117,2.3775,0;-1.5798,-2.8264,0;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;.2807,-10.4118,0;-2.6727,-10.9384,0;-3.9612,-9.4088,0;2.6144,1.513,0;-1.92,-3.7667,0;-.7038,-10.5873,0;-1.6882,-10.7629,0;-3.621,-8.4685,0;-2.2602,-4.7071,0;-3.2808,-7.5281,0;-2.6004,-5.6474,0;-2.9406,-6.5878,0;2.6195,3.245,0;-2.2241,-2.0616,0;2.6018,-.5004,0;17.1068,-9.3146,0;15.3028,-5.9885,0;-.5954,-2.6508,0;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;-3.8273,-11.5842,0;-4.7937,-10.437,0;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;.1929,-9.9195,0;.3685,-10.904,0;.7729,-10.324,0;-2.7605,-10.4462,0;-2.5849,-11.4307,0;-3.4911,-9.5789,0;-4.4314,-9.2387,0;3.0467,1.2617,0;2.1822,1.7642,0;-2.3902,-3.5966,0;-1.4498,-3.9368,0;-.616,-11.0796,0;-.7915,-10.0951,0;-1.776,-10.2706,0;-1.6005,-11.2551,0;-3.1509,-8.6386,0;-4.0912,-8.2984,0;-2.7304,-4.537,0;-1.79,-4.8772,0;-2.8107,-7.6982,0;-3.751,-7.358,0;-3.0706,-5.4773,0;-2.1303,-5.8175,0;-2.4705,-6.7579,0;-3.4108,-6.4177,0;17.1917,-9.8073,0;14.8342,-5.8143,0;
DuplicatesChEBI187868
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187868.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187868.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187868.sdf