CompChem-Database: details for selected entry

ChEBI184558 (99258)

FormulaC56H106O5
MW859.45
InChIKeyWPUOGXGVBSFVOP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms167
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds166
Rotat_Bonds53
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP21.8
logP18.4044
PSA61.83
MR274.013
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-426.90992
PM7_Total_Energy_ev-9791.01061
PM7_Electronic_Energy_ev-125280.94286
PM7_Dipole_Debye1.67661
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.551
PM7_LUMO_Energy_ev1.037
PM7_COSMO_Area_square_ang999.74
PM7_COSMO_Volue_cubic_ang1314.31
PM7_Electron_Affinity_ev-1.037
PM7_Ionization_Energy_ev9.551
PM7_Energy_Gap_ev10.588
PM7_Global_Hardness_ev5.294
PM7_Global_Softness_ev0.18889308651303363
PM7_Chemical_Potential_ev-4.257
PM7_Electronigativity_ev4.257
PM7_Back_Donation_Energy_ev-1.3235
PM7_Electrophilicity_ev1.7115648847752172
OPENEYE_Name[(2~{R})-3-octadecoxy-2-pentadecanoyloxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=CC/C=CCCCCC)COCCCCCCCCCCCCCCCCCC
InChI1/C56H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-37-40-43-46-49-55(57)60-53-54(61-56(58)50-47-44-41-38-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,54H,4-15,17-18,20-24,26,28-53H2,1-3H3
InChI_3D1S/C56H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-37-40-43-46-49-55(57)60-53-54(61-56(58)50-47-44-41-38-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,54H,4-15,17-18,20-24,26,28-53H2,1-3H3/b19-16-,27-25-/t54-/m1/s1
AuxInfo1/0/N:7,9,8,15,17,16,22,24,23,18,29,28,11,34,33,3,38,37,1,41,40,10,43,42,2,44,4,45,12,19,46,25,47,39,30,48,35,36,49,31,32,50,26,27,51,20,21,52,13,14,53,55,54,56,5,6,57,58,61,59,60/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15s18;s16;s17;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30s31;s32;s33;s34;s36;s37;s38;s39s40;s41;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;;;s54s55;d5;d6;s5s54;s6s56;s53s55;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;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;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-7,10.3923,0;-5.366,12.7583,0;2,-5.1962,0;-5.366,26.7583,0;15.5,11.2583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-6.5,9.5263,0;-5.366,13.7583,0;1.5,-4.3301,0;-5.366,25.7583,0;14.5,11.2583,0;.5,-2.5981,0;-3,3.4641,0;-6,8.6603,0;-5.366,14.7583,0;1,-3.4641,0;-5.366,24.7583,0;13.5,11.2583,0;-3.5,4.3301,0;-5.5,7.7942,0;-5.366,15.7583,0;-5.366,23.7583,0;12.5,11.2583,0;-4,5.1962,0;-5,6.9282,0;-5.366,16.7583,0;-5.366,22.7583,0;11.5,11.2583,0;-4.5,6.0622,0;-5.366,17.7583,0;-5.366,21.7583,0;10.5,11.2583,0;-5.366,18.7583,0;-5.366,20.7583,0;9.5,11.2583,0;-5.366,19.7583,0;8.5,11.2583,0;7.5,11.2583,0;6.5,11.2583,0;5.5,11.2583,0;4.5,11.2583,0;3.5,11.2583,0;2.5,11.2583,0;1.5,11.2583,0;.5,11.2583,0;-.5,11.2583,0;-1.5,11.2583,0;-5.5,11.2583,0;-3.5,11.2583,0;-4.5,11.2583,0;-8,10.3923,0;-6.2321,12.2583,0;-6.5,11.2583,0;-4.5,12.2583,0;-2.5,11.2583,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-5.866,26.7583,0;-4.866,26.7583,0;-5.366,27.2583,0;15.5,11.7583,0;15.5,10.7583,0;16,11.2583,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.866,13.7583,0;-4.866,13.7583,0;1.933,-4.0801,0;1.067,-4.5801,0;-4.866,25.7583,0;-5.866,25.7583,0;14.5,10.7583,0;14.5,11.7583,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;-5.866,14.7583,0;-4.866,14.7583,0;1.433,-3.2141,0;.567,-3.7141,0;-4.866,24.7583,0;-5.866,24.7583,0;13.5,10.7583,0;13.5,11.7583,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-5.866,15.7583,0;-4.866,15.7583,0;-4.866,23.7583,0;-5.866,23.7583,0;12.5,10.7583,0;12.5,11.7583,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-5.866,16.7583,0;-4.866,16.7583,0;-4.866,22.7583,0;-5.866,22.7583,0;11.5,10.7583,0;11.5,11.7583,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.866,17.7583,0;-4.866,17.7583,0;-4.866,21.7583,0;-5.866,21.7583,0;10.5,10.7583,0;10.5,11.7583,0;-5.866,18.7583,0;-4.866,18.7583,0;-4.866,20.7583,0;-5.866,20.7583,0;9.5,10.7583,0;9.5,11.7583,0;-5.866,19.7583,0;-4.866,19.7583,0;8.5,10.7583,0;8.5,11.7583,0;7.5,10.7583,0;7.5,11.7583,0;6.5,10.7583,0;6.5,11.7583,0;5.5,10.7583,0;5.5,11.7583,0;4.5,10.7583,0;4.5,11.7583,0;3.5,10.7583,0;3.5,11.7583,0;2.5,10.7583,0;2.5,11.7583,0;1.5,10.7583,0;1.5,11.7583,0;.5,10.7583,0;.5,11.7583,0;-.5,10.7583,0;-.5,11.7583,0;-1.5,10.7583,0;-1.5,11.7583,0;-5.5,10.7583,0;-5.5,11.7583,0;-3.5,11.7583,0;-3.5,10.7583,0;-4.5,10.7583,0;
DuplicatesChEBI184558
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184558.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184558.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184558.sdf