CompChem-Database: details for selected entry

ChEBI186458 (100986)

FormulaC56H96O6
MW865.37
InChIKeyCZHDPIRCZCRMPL-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds157
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.61
logP17.035
PSA78.9
MR272.317
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-381.5463
PM7_Total_Energy_ev-9948.77024
PM7_Electronic_Energy_ev-142681.386
PM7_Dipole_Debye3.33495
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.571
PM7_LUMO_Energy_ev0.777
PM7_COSMO_Area_square_ang881.92
PM7_COSMO_Volue_cubic_ang1302.6
PM7_Electron_Affinity_ev-0.777
PM7_Ionization_Energy_ev9.571
PM7_Energy_Gap_ev10.348
PM7_Global_Hardness_ev5.174
PM7_Global_Softness_ev0.1932740626207963
PM7_Chemical_Potential_ev-4.397
PM7_Electronigativity_ev4.397
PM7_Back_Donation_Energy_ev-1.2935
PM7_Electrophilicity_ev1.8683425782759953
OPENEYE_Name[(2~{R})-2-octadecanoyloxy-3-tridecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C56H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,28-29,32,34,40,43,53H,4-6,8-9,11-15,17-18,20-23,25,27,30-31,33,35-39,41-42,44-52H2,1-3H3
InChI_3D1S/C56H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,28-29,32,34,40,43,53H,4-6,8-9,11-15,17-18,20-23,25,27,30-31,33,35-39,41-42,44-52H2,1-3H3/b10-7-,19-16-,26-24-,29-28-,34-32-,43-40-/t53-/m1/s1
AuxInfo1/0/N:16,18,17,24,30,29,11,34,33,9,38,37,22,42,41,7,46,45,5,49,47,20,51,3,53,1,19,2,4,52,21,6,50,8,48,43,23,44,39,10,40,35,12,36,31,25,32,27,26,28,55,54,56,14,13,15,58,57,59,61,60,62/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13s25;s14;s15;s17;s18;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44;s46;s48;s49;s50;s51s52;;;s54s55;d13;d14;d15;s13s54;s14s55;s15s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,2.5981,0;7.5,2.5981,0;12.5,4.3301,0;9.134,4.9641,0;-4.5,-4.3301,0;24.5,4.3301,0;9.134,21.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,2.5981,0;6.5,2.5981,0;13.5,4.3301,0;9.134,5.9641,0;23.5,4.3301,0;9.134,20.9641,0;14.5,4.3301,0;9.134,6.9641,0;22.5,4.3301,0;9.134,19.9641,0;15.5,4.3301,0;9.134,7.9641,0;21.5,4.3301,0;9.134,18.9641,0;16.5,4.3301,0;9.134,8.9641,0;20.5,4.3301,0;9.134,17.9641,0;17.5,4.3301,0;9.134,9.9641,0;19.5,4.3301,0;9.134,16.9641,0;18.5,4.3301,0;9.134,10.9641,0;9.134,15.9641,0;9.134,11.9641,0;9.134,14.9641,0;9.134,12.9641,0;9.134,13.9641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.7321,0;12,5.1962,0;8.268,4.4641,0;8,3.4641,0;12,3.4641,0;10,4.4641,0;.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;-5.25,-1.299,0;4.25,3.8971,0;-6,-2.5981,0;4.25,2.1651,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;24.5,4.8301,0;24.5,3.8301,0;25,4.3301,0;8.634,21.9641,0;9.634,21.9641,0;9.134,22.4641,0;-.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;3,3.9641,0;3,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.0981,0;5.5,2.0981,0;6.5,2.0981,0;6.5,3.0981,0;13.5,4.8301,0;13.5,3.8301,0;8.634,5.9641,0;9.634,5.9641,0;23.5,3.8301,0;23.5,4.8301,0;9.634,20.9641,0;8.634,20.9641,0;14.5,4.8301,0;14.5,3.8301,0;8.634,6.9641,0;9.634,6.9641,0;22.5,3.8301,0;22.5,4.8301,0;9.634,19.9641,0;8.634,19.9641,0;15.5,4.8301,0;15.5,3.8301,0;8.634,7.9641,0;9.634,7.9641,0;21.5,3.8301,0;21.5,4.8301,0;9.634,18.9641,0;8.634,18.9641,0;16.5,4.8301,0;16.5,3.8301,0;8.634,8.9641,0;9.634,8.9641,0;20.5,3.8301,0;20.5,4.8301,0;9.634,17.9641,0;8.634,17.9641,0;17.5,4.8301,0;17.5,3.8301,0;8.634,9.9641,0;9.634,9.9641,0;19.5,3.8301,0;19.5,4.8301,0;9.634,16.9641,0;8.634,16.9641,0;18.5,4.8301,0;18.5,3.8301,0;8.634,10.9641,0;9.634,10.9641,0;9.634,15.9641,0;8.634,15.9641,0;8.634,11.9641,0;9.634,11.9641,0;9.634,14.9641,0;8.634,14.9641,0;8.634,12.9641,0;9.634,12.9641,0;9.634,13.9641,0;8.634,13.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;
DuplicatesChEBI186458
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186458.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186458.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186458.sdf