CompChem-Database: details for selected entry

ChEBI185501 (100127)

FormulaC54H98O5
MW827.37
InChIKeyLFMSDWQCKVNZJS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds156
Rotat_Bonds49
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP19.51
logP17.1762
PSA61.83
MR263.451
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-371.02878
PM7_Total_Energy_ev-9435.62536
PM7_Electronic_Energy_ev-128695.82893
PM7_Dipole_Debye1.05658
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.349
PM7_LUMO_Energy_ev0.949
PM7_COSMO_Area_square_ang903.67
PM7_COSMO_Volue_cubic_ang1252.74
PM7_Electron_Affinity_ev-0.949
PM7_Ionization_Energy_ev9.349
PM7_Energy_Gap_ev10.298
PM7_Global_Hardness_ev5.149
PM7_Global_Softness_ev0.19421246844047388
PM7_Chemical_Potential_ev-4.2
PM7_Electronigativity_ev4.2
PM7_Back_Donation_Energy_ev-1.28725
PM7_Electrophilicity_ev1.7129539716449795
OPENEYE_Name[(2~{S})-2-octadecoxy-3-pentadecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)OCCCCCCCCCCCCCCCCCC
InChI1/C54H98O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-52(50-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,33,36,52H,4-7,9-10,12-16,18-19,21-25,27,29-32,34-35,37-51H2,1-3H3
InChI_3D1S/C54H98O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-52(50-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,33,36,52H,4-7,9-10,12-16,18-19,21-25,27,29-32,34-35,37-51H2,1-3H3/b11-8-,20-17-,28-26-,36-33-/t52-/m0/s1
AuxInfo1/0/N:13,11,12,22,17,21,27,7,26,30,5,29,33,15,32,36,3,35,39,1,38,41,14,40,42,2,43,4,44,16,45,37,6,46,34,8,47,31,18,48,28,23,49,25,24,50,20,19,51,53,52,54,10,9,56,55,59,58,57/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s13;s18;s19s23;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;s39;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;;;s52s53;d9;d10;s9s52;s10s53;s51s54;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-6.5,7.7942,0;-1.5,9.5263,0;-2,-3.4641,0;12.5,9.5263,0;-4,27.6603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-6,6.9282,0;-.5,9.5263,0;11.5,9.5263,0;-4,26.6603,0;-5,5.1962,0;-5.5,6.0622,0;.5,9.5263,0;10.5,9.5263,0;-4,25.6603,0;1.5,9.5263,0;9.5,9.5263,0;-4,24.6603,0;2.5,9.5263,0;8.5,9.5263,0;-4,23.6603,0;3.5,9.5263,0;7.5,9.5263,0;-4,22.6603,0;4.5,9.5263,0;6.5,9.5263,0;-4,21.6603,0;5.5,9.5263,0;-4,20.6603,0;-4,19.6603,0;-4,18.6603,0;-4,17.6603,0;-4,16.6603,0;-4,15.6603,0;-4,14.6603,0;-4,13.6603,0;-4,12.6603,0;-4,11.6603,0;-4,10.6603,0;-5,8.6603,0;-3,8.6603,0;-4,8.6603,0;-7.5,7.7942,0;-2,10.3923,0;-6,8.6603,0;-2,8.6603,0;-4,9.6603,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;12.5,10.0263,0;12.5,9.0263,0;13,9.5263,0;-3.5,27.6603,0;-4.5,27.6603,0;-4,28.1603,0;-.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;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-.5,10.0263,0;-.5,9.0263,0;11.5,9.0263,0;11.5,10.0263,0;-4.5,26.6603,0;-3.5,26.6603,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.933,5.8122,0;-5.067,6.3122,0;.5,10.0263,0;.5,9.0263,0;10.5,9.0263,0;10.5,10.0263,0;-4.5,25.6603,0;-3.5,25.6603,0;1.5,10.0263,0;1.5,9.0263,0;9.5,9.0263,0;9.5,10.0263,0;-4.5,24.6603,0;-3.5,24.6603,0;2.5,10.0263,0;2.5,9.0263,0;8.5,9.0263,0;8.5,10.0263,0;-4.5,23.6603,0;-3.5,23.6603,0;3.5,10.0263,0;3.5,9.0263,0;7.5,9.0263,0;7.5,10.0263,0;-4.5,22.6603,0;-3.5,22.6603,0;4.5,10.0263,0;4.5,9.0263,0;6.5,9.0263,0;6.5,10.0263,0;-4.5,21.6603,0;-3.5,21.6603,0;5.5,10.0263,0;5.5,9.0263,0;-4.5,20.6603,0;-3.5,20.6603,0;-4.5,19.6603,0;-3.5,19.6603,0;-3.5,18.6603,0;-4.5,18.6603,0;-3.5,17.6603,0;-4.5,17.6603,0;-3.5,16.6603,0;-4.5,16.6603,0;-3.5,15.6603,0;-4.5,15.6603,0;-3.5,14.6603,0;-4.5,14.6603,0;-3.5,13.6603,0;-4.5,13.6603,0;-3.5,12.6603,0;-4.5,12.6603,0;-3.5,11.6603,0;-4.5,11.6603,0;-3.5,10.6603,0;-4.5,10.6603,0;-5,8.1603,0;-5,9.1603,0;-3,9.1603,0;-3,8.1603,0;-4,8.1603,0;
DuplicatesChEBI185501
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185501.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185501.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185501.sdf