CompChem-Database: details for selected entry

ChEBI185175 (99833)

FormulaC58H102O6
MW895.44
InChIKeyJDZRSDCYLJXRKY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds165
Rotat_Bonds52
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.85
logP18.0392
PSA78.9
MR282.405
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-422.52707
PM7_Total_Energy_ev-10276.37177
PM7_Electronic_Energy_ev-163211.14215
PM7_Dipole_Debye3.72264
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.036
PM7_LUMO_Energy_ev0.941
PM7_COSMO_Area_square_ang824.09
PM7_COSMO_Volue_cubic_ang1425.95
PM7_Electron_Affinity_ev-0.941
PM7_Ionization_Energy_ev9.036
PM7_Energy_Gap_ev9.977
PM7_Global_Hardness_ev4.9885
PM7_Global_Softness_ev0.20046106043900971
PM7_Chemical_Potential_ev-4.0475
PM7_Electronigativity_ev4.0475
PM7_Back_Donation_Energy_ev-1.247125
PM7_Electrophilicity_ev1.6420022301292974
OPENEYE_Name[(1~{R})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] (~{Z})-icos-11-enoate
SMILESC(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C58H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,31,33,39,42,55H,4-15,17-18,20-24,29-30,32,34-38,40-41,43-54H2,1-3H3
InChI_3D1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,31,33,39,42,55H,4-15,17-18,20-24,29-30,32,34-38,40-41,43-54H2,1-3H3/b19-16-,27-25-,28-26-,33-31-,42-39-/t55-/m1/s1
AuxInfo1/0/N:14,15,16,27,28,29,36,37,38,31,43,44,21,45,49,8,39,52,6,32,54,19,22,55,4,9,2,10,17,23,1,33,3,40,53,18,46,51,5,50,47,7,48,41,20,42,34,30,35,25,24,26,57,56,58,12,11,13,60,59,61,63,62,64/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20s24;s21;s22;s23;s25;s26;s27s31;s28;s29;s32;s33;s34;s35;s37;s38;s39s43;s40;s41;s42;s44;s46s48;s47;s49;s51;s52;s53s54;;;s56s57;d11;d12;d13;s11s56;s12s57;s13s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;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;s56;s57;s57;s58;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-9.5,-14.5981,0;-8.634,-14.0981,0;-7,-1.7321,0;-12,-3.4641,0;-8.634,-4.0981,0;7,3.4641,0;-9.5,-22.5981,0;-26,-3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-9.5,-15.5981,0;-8.634,-13.0981,0;-6,-1.7321,0;-13,-3.4641,0;-8.634,-5.0981,0;6,3.4641,0;-9.5,-21.5981,0;-25,-3.4641,0;-5,-1.7321,0;4,3.4641,0;-9.5,-16.5981,0;-8.634,-12.0981,0;-14,-3.4641,0;-8.634,-6.0981,0;5,3.4641,0;-9.5,-20.5981,0;-24,-3.4641,0;-9.5,-17.5981,0;-8.634,-11.0981,0;-15,-3.4641,0;-8.634,-7.0981,0;-9.5,-19.5981,0;-23,-3.4641,0;-9.5,-18.5981,0;-8.634,-10.0981,0;-16,-3.4641,0;-8.634,-8.0981,0;-22,-3.4641,0;-8.634,-9.0981,0;-17,-3.4641,0;-21,-3.4641,0;-18,-3.4641,0;-20,-3.4641,0;-19,-3.4641,0;-8.5,-2.5981,0;-10.5,-2.5981,0;-9.5,-2.5981,0;-7.5,-.866,0;-11.5,-4.3301,0;-7.7679,-3.5981,0;-7.5,-2.5981,0;-11.5,-2.5981,0;-9.5,-3.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-9.933,-14.3481,0;-8.201,-14.3481,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9,-22.5981,0;-10,-22.5981,0;-9.5,-23.0981,0;-26,-3.9641,0;-26,-2.9641,0;-26.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9,-15.5981,0;-10,-15.5981,0;-9.134,-13.0981,0;-8.134,-13.0981,0;-6,-2.2321,0;-6,-1.2321,0;-13,-3.9641,0;-13,-2.9641,0;-8.134,-5.0981,0;-9.134,-5.0981,0;6,3.9641,0;6,2.9641,0;-10,-21.5981,0;-9,-21.5981,0;-25,-2.9641,0;-25,-3.9641,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9,-16.5981,0;-10,-16.5981,0;-9.134,-12.0981,0;-8.134,-12.0981,0;-14,-3.9641,0;-14,-2.9641,0;-8.134,-6.0981,0;-9.134,-6.0981,0;5,3.9641,0;5,2.9641,0;-10,-20.5981,0;-9,-20.5981,0;-24,-2.9641,0;-24,-3.9641,0;-9,-17.5981,0;-10,-17.5981,0;-9.134,-11.0981,0;-8.134,-11.0981,0;-15,-3.9641,0;-15,-2.9641,0;-8.134,-7.0981,0;-9.134,-7.0981,0;-10,-19.5981,0;-9,-19.5981,0;-23,-2.9641,0;-23,-3.9641,0;-9,-18.5981,0;-10,-18.5981,0;-9.134,-10.0981,0;-8.134,-10.0981,0;-16,-3.9641,0;-16,-2.9641,0;-8.134,-8.0981,0;-9.134,-8.0981,0;-22,-2.9641,0;-22,-3.9641,0;-9.134,-9.0981,0;-8.134,-9.0981,0;-17,-3.9641,0;-17,-2.9641,0;-21,-2.9641,0;-21,-3.9641,0;-18,-3.9641,0;-18,-2.9641,0;-20,-2.9641,0;-20,-3.9641,0;-19,-3.9641,0;-19,-2.9641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-9.5,-2.0981,0;
DuplicatesChEBI185175
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185175.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185175.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185175.sdf