CompChem-Database: details for selected entry

ChEBI184914 (99602)

FormulaC56H92O6
MW861.34
InChIKeyLHSMYRQENKYXOL-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds153
Rotat_Bonds47
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP16.9
logP16.587
PSA78.9
MR271.369
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-330.10616
PM7_Total_Energy_ev-9893.21563
PM7_Electronic_Energy_ev-145043.02568
PM7_Dipole_Debye3.11932
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.476
PM7_LUMO_Energy_ev0.847
PM7_COSMO_Area_square_ang859.74
PM7_COSMO_Volue_cubic_ang1246.25
PM7_Electron_Affinity_ev-0.847
PM7_Ionization_Energy_ev9.476
PM7_Energy_Gap_ev10.323
PM7_Global_Hardness_ev5.1615
PM7_Global_Softness_ev0.1937421292260002
PM7_Chemical_Potential_ev-4.3145
PM7_Electronigativity_ev4.3145
PM7_Back_Donation_Energy_ev-1.290375
PM7_Electrophilicity_ev1.8032461735929477
OPENEYE_Name[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=C/C/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-33-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-30,32,34,36-37,40,53H,4-7,9-10,12-15,18,21-24,28,31,33,35,38-39,41-52H2,1-3H3
InChI_3D1S/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-33-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-30,32,34,36-37,40,53H,4-7,9-10,12-15,18,21-24,28,31,33,35,38-39,41-52H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,29-26-,32-30-,36-34-,40-37-/t53-/m1/s1
AuxInfo1/0/N:21,20,22,36,29,37,43,13,44,40,9,46,32,25,48,16,5,50,12,1,52,28,23,53,8,3,4,24,7,2,27,6,51,11,26,15,10,49,31,14,47,39,30,45,41,38,42,34,33,35,55,54,56,18,17,19,58,57,59,61,60,62/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s19;s21;s22;s30s33;s31;s32;s34s39;s35;s36s40;s37;s42;s44;s45;s46;s47;s48;s49;s50;s51s52;;;s54s55;d17;d18;d19;s17s54;s18s55;s19s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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:;19,3.4641,0;-1,1.7321,0;21,3.4641,0;-.5,-.866,0;18.5,2.5981,0;-.5,2.5981,0;21.5,4.3301,0;.5,-2.5981,0;16.5,2.5981,0;1.5,2.5981,0;23.5,4.3301,0;0,-3.4641,0;16,1.7321,0;2,3.4641,0;24,5.1962,0;12,1.7321,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;29,5.1962,0;10.366,18.0981,0;-.5,.866,0;20,3.4641,0;0,-1.7321,0;17.5,2.5981,0;.5,2.5981,0;22.5,4.3301,0;-1,-3.4641,0;15,1.7321,0;3,3.4641,0;25,5.1962,0;13,1.7321,0;6,3.4641,0;10.366,5.0981,0;28,5.1962,0;10.366,17.0981,0;14,1.7321,0;4,3.4641,0;26,5.1962,0;5,3.4641,0;10.366,6.0981,0;27,5.1962,0;10.366,16.0981,0;10.366,7.0981,0;10.366,15.0981,0;10.366,8.0981,0;10.366,14.0981,0;10.366,9.0981,0;10.366,13.0981,0;10.366,10.0981,0;10.366,12.0981,0;10.366,11.0981,0;10.5,2.5981,0;8.5,2.5981,0;9.5,2.5981,0;11.5,.866,0;7.5,4.3301,0;11.2321,3.5981,0;11.5,2.5981,0;7.5,2.5981,0;9.5,3.5981,0;.5,0,0;18.75,3.8971,0;-1.5,1.7321,0;21.25,3.0311,0;-1,-.866,0;18.75,2.1651,0;-.75,3.0311,0;21.25,4.7631,0;1,-2.5981,0;16.25,3.0311,0;1.75,2.1651,0;23.75,3.8971,0;.25,-3.8971,0;16.25,1.299,0;1.75,3.8971,0;23.75,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;29,4.6962,0;29,5.6962,0;29.5,5.1962,0;10.866,18.0981,0;9.866,18.0981,0;10.366,18.5981,0;-.933,.616,0;-.067,1.116,0;20,2.9641,0;20,3.9641,0;.433,-1.4821,0;-.433,-1.9821,0;17.5,3.0981,0;17.5,2.0981,0;.5,2.0981,0;.5,3.0981,0;22.5,3.8301,0;22.5,4.8301,0;-1,-2.9641,0;-1,-3.9641,0;15,2.2321,0;15,1.2321,0;3,2.9641,0;3,3.9641,0;25,4.6962,0;25,5.6962,0;13,1.2321,0;13,2.2321,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;28,5.6962,0;28,4.6962,0;9.866,17.0981,0;10.866,17.0981,0;14,2.2321,0;14,1.2321,0;4,2.9641,0;4,3.9641,0;26,4.6962,0;26,5.6962,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;27,5.6962,0;27,4.6962,0;9.866,16.0981,0;10.866,16.0981,0;10.866,7.0981,0;9.866,7.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,12.0981,0;10.866,12.0981,0;10.866,11.0981,0;9.866,11.0981,0;10.5,2.0981,0;10.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;9.5,2.0981,0;
DuplicatesChEBI184914
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184914.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184914.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184914.sdf