CompChem-Database: details for selected entry

ChEBI185145 (99804)

FormulaC57H98O6
MW879.4
InChIKeySBMOAPXKEOFEGD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds160
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.7
logP17.4251
PSA78.9
MR277.124
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-385.5863
PM7_Total_Energy_ev-10098.65726
PM7_Electronic_Energy_ev-150830.58458
PM7_Dipole_Debye4.18305
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.553
PM7_LUMO_Energy_ev0.853
PM7_COSMO_Area_square_ang886.63
PM7_COSMO_Volue_cubic_ang1333.65
PM7_Electron_Affinity_ev-0.853
PM7_Ionization_Energy_ev9.553
PM7_Energy_Gap_ev10.406
PM7_Global_Hardness_ev5.203
PM7_Global_Softness_ev0.19219680953296175
PM7_Chemical_Potential_ev-4.35
PM7_Electronigativity_ev4.35
PM7_Back_Donation_Energy_ev-1.30075
PM7_Electrophilicity_ev1.8184220641937343
OPENEYE_Name[(2~{S})-3-[(~{Z})-octadec-11-enoyl]oxy-2-tetradecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=CCCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C57H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-24,26,28-29,33,36,54H,4-6,8-9,11-15,17-18,21-22,25,27,30-32,34-35,37-53H2,1-3H3
InChI_3D1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-24,26,28-29,33,36,54H,4-6,8-9,11-15,17-18,21-22,25,27,30-32,34-35,37-53H2,1-3H3/b10-7-,19-16-,23-20-,26-24-,29-28-,36-33-/t54-/m0/s1
AuxInfo1/0/N:16,17,18,23,30,31,9,38,39,7,41,45,21,33,49,5,25,52,3,11,54,19,12,1,26,2,20,4,6,34,22,42,8,53,46,10,50,24,51,47,32,48,43,40,44,36,35,37,28,27,29,56,55,57,14,13,15,59,58,60,62,61,63/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s15;s17;s18;s24;s25;s26;s27;s28;s29;s30;s31;s32s35;s33s38;s34;s36;s37;s39;s42;s43;s44;s45;s46s47;s48;s49;s51;s52s53;;;s55s56;d13;d14;d15;s13s55;s14s56;s15s57;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;s56;s57;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-.866,0;-27,-1.7321,0;-26.5,-2.5981,0;-11.5,-.866,0;-16.5,-2.5981,0;-13.134,-3.2321,0;-2,6.9282,0;-33,-1.732,0;-13.134,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-.866,0;-28,-1.7321,0;-25.5,-2.5981,0;-10.5,-.866,0;-17.5,-2.5981,0;-13.134,-4.2321,0;-32,-1.732,0;-13.134,-15.2321,0;-7.5,-.866,0;-29,-1.7321,0;-24.5,-2.5981,0;-9.5,-.866,0;-18.5,-2.5981,0;-13.134,-5.2321,0;-31,-1.732,0;-13.134,-14.2321,0;-8.5,-.866,0;-30,-1.7321,0;-23.5,-2.5981,0;-19.5,-2.5981,0;-13.134,-6.2321,0;-13.134,-13.2321,0;-22.5,-2.5981,0;-20.5,-2.5981,0;-13.134,-7.2321,0;-13.134,-12.2321,0;-21.5,-2.5981,0;-13.134,-8.2321,0;-13.134,-11.2321,0;-13.134,-9.2321,0;-13.134,-10.2321,0;-13,-1.7321,0;-15,-1.7321,0;-14,-1.7321,0;-12,0,0;-16,-3.4641,0;-12.2679,-2.7321,0;-12,-1.7321,0;-16,-1.7321,0;-14,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-2.1651,0;-.5,5.1962,0;-5.25,-.433,0;-26.75,-1.299,0;-26.75,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-33,-2.232,0;-33,-1.232,0;-33.5,-1.732,0;-12.634,-16.2321,0;-13.634,-16.2321,0;-13.134,-16.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-1.366,0;-6.5,-.366,0;-28,-2.2321,0;-28,-1.2321,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-10.5,-.366,0;-10.5,-1.366,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-12.634,-4.2321,0;-13.634,-4.2321,0;-32,-1.232,0;-32,-2.232,0;-13.634,-15.2321,0;-12.634,-15.2321,0;-7.5,-1.366,0;-7.5,-.366,0;-29,-2.2321,0;-29,-1.2321,0;-24.5,-2.0981,0;-24.5,-3.0981,0;-9.5,-.366,0;-9.5,-1.366,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-12.634,-5.2321,0;-13.634,-5.2321,0;-31,-1.232,0;-31,-2.232,0;-13.634,-14.2321,0;-12.634,-14.2321,0;-8.5,-1.366,0;-8.5,-.366,0;-30,-2.232,0;-30,-1.2321,0;-23.5,-2.0981,0;-23.5,-3.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-12.634,-6.2321,0;-13.634,-6.2321,0;-13.634,-13.2321,0;-12.634,-13.2321,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-12.634,-7.2321,0;-13.634,-7.2321,0;-13.634,-12.2321,0;-12.634,-12.2321,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-12.634,-8.2321,0;-13.634,-8.2321,0;-13.634,-11.2321,0;-12.634,-11.2321,0;-12.634,-9.2321,0;-13.634,-9.2321,0;-13.634,-10.2321,0;-12.634,-10.2321,0;-13,-1.2321,0;-13,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-14,-1.2321,0;
DuplicatesChEBI185145
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185145.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185145.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185145.sdf