CompChem-Database: details for selected entry

ChEBI185025 (99703)

FormulaC56H102O5
MW855.42
InChIKeyNLQTWATZBYOJSQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds162
Rotat_Bonds51
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP20.49
logP17.9564
PSA61.83
MR273.065
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-383.90157
PM7_Total_Energy_ev-9735.32426
PM7_Electronic_Energy_ev-148943.58515
PM7_Dipole_Debye3.47464
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.526
PM7_LUMO_Energy_ev0.873
PM7_COSMO_Area_square_ang892.35
PM7_COSMO_Volue_cubic_ang1345.75
PM7_Electron_Affinity_ev-0.873
PM7_Ionization_Energy_ev9.526
PM7_Energy_Gap_ev10.399
PM7_Global_Hardness_ev5.1995
PM7_Global_Softness_ev0.19232618521011635
PM7_Chemical_Potential_ev-4.3265
PM7_Electronigativity_ev4.3265
PM7_Back_Donation_Energy_ev-1.299875
PM7_Electrophilicity_ev1.8000386816040004
OPENEYE_Name[(1~{R})-1-(octadecoxymethyl)-2-pentadecanoyloxy-ethyl] (8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)COCCCCCCCCCCCCCCCCCC
InChI1/C56H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-54(53-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30,32,54H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-53H2,1-3H3
InChI_3D1S/C56H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-54(53-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30,32,54H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-53H2,1-3H3/b10-7-,19-16-,27-25-,32-30-/t54-/m1/s1
AuxInfo1/0/N:11,13,12,17,22,21,7,27,26,5,32,31,15,35,34,3,38,37,1,41,40,14,43,42,2,44,4,45,16,6,46,8,47,39,18,48,36,23,49,33,28,50,29,30,51,24,25,52,19,20,53,55,54,56,9,10,57,58,61,59,60/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;s41;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;;;s54s55;d9;d10;s9s54;s10s56;s53s55;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;s54;s55;s55;s56;/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;-10.0981,10.7583,0;-7.5,9.5263,0;-2,-3.4641,0;-10.0981,24.7583,0;9.8205,21.2583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-10.0981,11.7583,0;-7,8.6603,0;-10.0981,23.7583,0;8.9545,20.7583,0;-5,5.1962,0;-10.0981,12.7583,0;-6.5,7.7942,0;-10.0981,22.7583,0;8.0885,20.2583,0;-5.5,6.0622,0;-10.0981,13.7583,0;-6,6.9282,0;-10.0981,21.7583,0;7.2224,19.7583,0;-10.0981,14.7583,0;-10.0981,20.7583,0;6.3564,19.2583,0;-10.0981,15.7583,0;-10.0981,19.7583,0;5.4904,18.7583,0;-10.0981,16.7583,0;-10.0981,18.7583,0;4.6244,18.2583,0;-10.0981,17.7583,0;3.7583,17.7583,0;2.8923,17.2583,0;2.0263,16.7583,0;1.1603,16.2583,0;.2942,15.7583,0;-.5718,15.2583,0;-1.4378,14.7583,0;-2.3038,14.2583,0;-3.1699,13.7583,0;-4.0359,13.2583,0;-4.9019,12.7583,0;-8.366,10.7583,0;-6.634,11.7583,0;-7.5,11.2583,0;-10.9641,10.2583,0;-8.5,9.5263,0;-9.232,10.2583,0;-7,10.3923,0;-5.768,12.2583,0;.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;-10.5981,24.7583,0;-9.5981,24.7583,0;-10.0981,25.2583,0;10.0705,20.8253,0;9.5705,21.6913,0;10.2535,21.5083,0;-.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;-10.5981,11.7583,0;-9.5981,11.7583,0;-7.433,8.4103,0;-6.567,8.9103,0;-9.5981,23.7583,0;-10.5981,23.7583,0;8.7045,21.1913,0;9.2045,20.3253,0;-4.567,5.4462,0;-5.433,4.9462,0;-10.5981,12.7583,0;-9.5981,12.7583,0;-6.933,7.5442,0;-6.067,8.0442,0;-9.5981,22.7583,0;-10.5981,22.7583,0;7.8385,20.6913,0;8.3385,19.8253,0;-5.067,6.3122,0;-5.933,5.8122,0;-10.5981,13.7583,0;-9.5981,13.7583,0;-6.433,6.6782,0;-5.567,7.1782,0;-9.5981,21.7583,0;-10.5981,21.7583,0;6.9724,20.1913,0;7.4724,19.3253,0;-10.5981,14.7583,0;-9.5981,14.7583,0;-9.5981,20.7583,0;-10.5981,20.7583,0;6.1064,19.6913,0;6.6064,18.8253,0;-10.5981,15.7583,0;-9.5981,15.7583,0;-9.5981,19.7583,0;-10.5981,19.7583,0;5.2404,19.1913,0;5.7404,18.3253,0;-10.5981,16.7583,0;-9.5981,16.7583,0;-9.5981,18.7583,0;-10.5981,18.7583,0;4.3744,18.6913,0;4.8744,17.8253,0;-10.5981,17.7583,0;-9.5981,17.7583,0;3.5083,18.1913,0;4.0083,17.3253,0;2.6423,17.6913,0;3.1423,16.8253,0;1.7763,17.1913,0;2.2763,16.3253,0;.9103,16.6913,0;1.4103,15.8253,0;.0442,16.1913,0;.5442,15.3253,0;-.8218,15.6913,0;-.3218,14.8253,0;-1.6878,15.1913,0;-1.1878,14.3253,0;-2.5538,14.6913,0;-2.0538,13.8253,0;-3.4199,14.1913,0;-2.9199,13.3253,0;-4.2859,13.6913,0;-3.7859,12.8253,0;-5.1519,13.1913,0;-4.6519,12.3253,0;-8.616,11.1913,0;-8.116,10.3253,0;-6.384,11.3253,0;-6.884,12.1913,0;-7.75,11.6913,0;
DuplicatesChEBI185025
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185025.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185025.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185025.sdf