CompChem-Database: details for selected entry

CHEMBL5192982_s0 (2535434)

FormulaC55H90O2
MW783.31
InChIKeyUQRHHAIHOILUJL-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds147
Rotat_Bonds32
Unbranched_Chain3
Chiral_Centers1
ONatoms2
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations2
XLogP30
XLogP9.79
logP17.4211
PSA32.76
MR261.93
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-139.96364
PM7_Total_Energy_ev-8560.94687
PM7_Electronic_Energy_ev-133135.08751
PM7_Dipole_Debye1.5854
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.85
PM7_LUMO_Energy_ev0.932
PM7_COSMO_Area_square_ang735.85
PM7_COSMO_Volue_cubic_ang1227.69
PM7_Electron_Affinity_ev-0.932
PM7_Ionization_Energy_ev8.85
PM7_Energy_Gap_ev9.782
PM7_Global_Hardness_ev4.891
PM7_Global_Softness_ev0.20445716622367613
PM7_Chemical_Potential_ev-3.959
PM7_Electronigativity_ev3.959
PM7_Back_Donation_Energy_ev-1.22275
PM7_Electrophilicity_ev1.6022982007769373
OPENEYE_Name(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{E},34~{E},38~{E})-41-[(2~{R})-3,3-dimethyloxiran-2-yl]-3,7,11,15,19,23,27,31,35,39-decamethyl-hentetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
SMILESC(=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC1C(O1)(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C
Canonical_SMILESOC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CC/C=C(/CC[C@H]1OC1(C)C)C)C)C)/C)/C)/C)/C)/C)/C)/C
InChI1/C55H90O2/c1-44(22-13-23-45(2)25-15-27-47(4)29-17-31-49(6)33-19-35-51(8)37-21-39-53(10)42-43-56)24-14-26-46(3)28-16-30-48(5)32-18-34-50(7)36-20-38-52(9)40-41-54-55(11,12)57-54/h22,25-26,29-30,33-34,37-38,42,54,56H,13-21,23-24,27-28,31-32,35-36,39-41,43H2,1-12H3
InChI_3D1S/C55H90O2/c1-44(22-13-23-45(2)25-15-27-47(4)29-17-31-49(6)33-19-35-51(8)37-21-39-53(10)42-43-56)24-14-26-46(3)28-16-30-48(5)32-18-34-50(7)36-20-38-52(9)40-41-54-55(11,12)57-54/h22,25-26,29-30,33-34,37-38,42,54,56H,13-21,23-24,27-28,31-32,35-36,39-41,43H2,1-12H3/b44-22-,45-25-,46-26-,47-29-,48-30+,49-33-,50-34+,51-37-,52-38+,53-42-/t54-/m1/s1
AuxInfo1/0/N:23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,1,46,45,2,3,48,47,4,5,50,49,6,7,52,51,8,9,54,53,55,10,44,11,12,13,14,15,16,17,18,19,20,21,22,57,56/E:(11,12)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;w1;w2;w3;w4;w5;w6;w7;w8;w9;w10;;s21;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s1;s3;s2;s5;s4;s7;s6;s9;s8;s10;s11s36;s12s35;s13s38;s14s37;s15s40;s16s39;s17s42;s18s41;s19;s20s43;s21s53;s21s22;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;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;s55;s55;s57;/rC:13.8634,-1.1701,0;12.4039,-4.4671,0;10.2784,-1.5547,0;10.9445,-7.7641,0;6.6934,-1.9393,0;9.485,-11.061,0;3.1084,-2.3238,0;8.0256,-14.358,0;.1164,-4.3358,0;5.9001,-11.4456,0;13.0971,-.5276,0;13.3435,-4.1247,0;9.5121,-.9122,0;11.8841,-7.4217,0;5.9271,-1.2967,0;10.4246,-10.7187,0;2.9351,-3.3087,0;8.9652,-14.0156,0;-.6498,-3.6933,0;5.7268,-12.4305,0;;1,0,0;13.2704,.4573,0;14.1098,-4.7672,0;9.6854,.0727,0;12.6503,-8.0642,0;6.1004,-.3119,0;11.1909,-11.3612,0;3.7014,-3.9512,0;9.7314,-14.6582,0;-1.5894,-4.0356,0;4.7872,-12.7728,0;2.6449,.5973,0;1.3033,-1.7235,0;13.6901,-2.155,0;11.218,-1.2123,0;12.2306,-5.452,0;7.633,-1.5969,0;10.7712,-8.7489,0;4.048,-1.9815,0;9.3118,-12.0459,0;1.056,-3.9934,0;7.2593,-13.7155,0;6.8396,-11.1032,0;12.1575,-.87,0;13.5168,-3.1399,0;8.5726,-1.2545,0;12.0574,-6.4368,0;4.9876,-1.6391,0;10.5979,-9.7338,0;1.9956,-3.6511,0;9.1385,-13.0308,0;-.4766,-2.7084,0;6.493,-13.073,0;-.3033,-1.7235,0;.5,.8682,0;7.7792,-10.7609,0;14.3332,-.9989,0;12.0208,-4.1458,0;10.1918,-2.0471,0;10.5614,-7.4428,0;6.6068,-2.4317,0;9.1019,-10.7398,0;2.7253,-2.0026,0;7.9389,-14.8504,0;.0298,-4.8282,0;5.5169,-11.1243,0;-.47,.1707,0;13.7628,.3706,0;12.778,.5439,0;13.357,.9497,0;13.7885,-5.1504,0;14.431,-4.3841,0;14.4929,-5.0885,0;10.1778,-.0139,0;9.193,.1593,0;9.7721,.5651,0;12.3291,-8.4473,0;12.9716,-7.6811,0;13.0335,-8.3855,0;6.5929,-.3985,0;5.608,-.2252,0;6.1871,.1806,0;10.8696,-11.7443,0;11.5121,-10.978,0;11.574,-11.6824,0;4.0227,-3.5681,0;3.3802,-4.3343,0;4.0846,-4.2725,0;9.4102,-15.0413,0;10.0527,-14.275,0;10.1146,-14.9794,0;-1.4182,-4.5054,0;-1.7606,-3.5658,0;-2.0592,-4.2068,0;4.616,-12.303,0;4.9584,-13.2426,0;4.3174,-12.944,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;14.1825,-2.2416,0;13.1977,-2.0683,0;11.0468,-.7425,0;11.3891,-1.6821,0;11.7382,-5.3653,0;12.7231,-5.5386,0;7.8042,-2.0667,0;7.4618,-1.1271,0;10.2788,-8.6623,0;11.2636,-8.8356,0;3.8768,-1.5117,0;4.2192,-2.4512,0;8.8193,-11.9593,0;9.8042,-12.1325,0;.8848,-3.5236,0;1.2272,-4.4632,0;7.5806,-13.3324,0;6.9381,-14.0986,0;7.0108,-11.573,0;6.6684,-10.6335,0;11.9864,-.4002,0;12.3287,-1.3397,0;13.0244,-3.0532,0;14.0092,-3.2265,0;8.4014,-.7847,0;8.7437,-1.7243,0;11.5649,-6.3502,0;12.5498,-6.5235,0;4.8164,-1.1693,0;5.1587,-2.1089,0;11.0903,-9.8204,0;10.1055,-9.6472,0;2.1668,-4.1208,0;1.8244,-3.1813,0;9.6309,-13.1174,0;8.646,-12.9441,0;-.969,-2.6217,0;.0159,-2.795,0;6.1718,-13.4561,0;6.8143,-12.6898,0;.1892,-1.8102,0;-.7957,-1.6369,0;8.1623,-11.0821,0;
DuplicatesCHEMBL5192982_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192982_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192982_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192982_s0.sdf