CompChem-Database: details for selected entry

ChEBI180792 (96574)

FormulaC58H112O5
MW889.52
InChIKeyKYOLLWJIHHFROW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms175
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds174
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP23.44
logP19.4086
PSA61.83
MR284.101
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-462.42263
PM7_Total_Energy_ev-10118.6912
PM7_Electronic_Energy_ev-143274.57601
PM7_Dipole_Debye3.24537
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.574
PM7_LUMO_Energy_ev0.994
PM7_COSMO_Area_square_ang1063.42
PM7_COSMO_Volue_cubic_ang1386.43
PM7_Electron_Affinity_ev-0.994
PM7_Ionization_Energy_ev9.574
PM7_Energy_Gap_ev10.568
PM7_Global_Hardness_ev5.284
PM7_Global_Softness_ev0.18925056775170326
PM7_Chemical_Potential_ev-4.29
PM7_Electronigativity_ev4.29
PM7_Back_Donation_Energy_ev-1.321
PM7_Electrophilicity_ev1.741493186979561
OPENEYE_Name[(2~{S})-2-octadecoxy-3-pentadecanoyloxy-propyl] (~{Z})-docos-13-enoate
SMILESC(=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=CCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI1/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3
InChI_3D1S/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3/b27-25-/t56-/m0/s1
AuxInfo1/0/N:5,7,6,12,14,13,19,21,20,26,28,27,29,34,33,22,39,38,15,43,42,8,45,44,1,46,2,47,9,16,23,30,48,35,49,41,40,50,37,36,51,32,31,52,25,24,53,18,17,54,11,10,55,57,56,58,4,3,60,59,63,62,61/rA:175cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s27;s28;s30;s31;s32;s33;s34;s35s36;s37;s38;s39;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d3;d4;s3s56;s4s57;s55s58;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s56;s57;s57;s58;/rC:;-.5,-.866,0;-12.5,-.866,0;-17.5,-2.5981,0;-4,6.9282,0;-31.5,-2.5981,0;-15,-20.7321,0;-.5,.866,0;-1.5,-.866,0;-11.5,-.866,0;-18.5,-2.5981,0;-3.5,6.0622,0;-30.5,-2.5981,0;-15,-19.7321,0;-1,1.7321,0;-2.5,-.866,0;-10.5,-.866,0;-19.5,-2.5981,0;-3,5.1962,0;-29.5,-2.5981,0;-15,-18.7321,0;-1.5,2.5981,0;-3.5,-.866,0;-9.5,-.866,0;-20.5,-2.5981,0;-2.5,4.3301,0;-28.5,-2.5981,0;-15,-17.7321,0;-2,3.4641,0;-4.5,-.866,0;-8.5,-.866,0;-21.5,-2.5981,0;-27.5,-2.5981,0;-15,-16.7321,0;-5.5,-.866,0;-7.5,-.866,0;-22.5,-2.5981,0;-26.5,-2.5981,0;-15,-15.7321,0;-6.5,-.866,0;-23.5,-2.5981,0;-25.5,-2.5981,0;-15,-14.7321,0;-24.5,-2.5981,0;-15,-13.7321,0;-15,-12.7321,0;-15,-11.7321,0;-15,-10.7321,0;-15,-9.7321,0;-15,-8.7321,0;-15,-7.7321,0;-15,-6.7321,0;-15,-5.7321,0;-15,-4.7321,0;-15,-3.7321,0;-14,-1.7321,0;-16,-1.7321,0;-15,-1.7321,0;-13,0,0;-17,-3.4641,0;-13,-1.7321,0;-17,-1.7321,0;-15,-2.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-31.5,-3.0981,0;-31.5,-2.0981,0;-32,-2.5981,0;-15.5,-20.7321,0;-14.5,-20.7321,0;-15,-21.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-3.067,6.3122,0;-3.933,5.8122,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-14.5,-19.7321,0;-15.5,-19.7321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-2.567,5.4462,0;-3.433,4.9462,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-14.5,-18.7321,0;-15.5,-18.7321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-2.067,4.5801,0;-2.933,4.0801,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-14.5,-17.7321,0;-15.5,-17.7321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-27.5,-2.0981,0;-27.5,-3.0981,0;-14.5,-16.7321,0;-15.5,-16.7321,0;-5.5,-.366,0;-5.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-26.5,-2.0981,0;-26.5,-3.0981,0;-15.5,-15.7321,0;-14.5,-15.7321,0;-6.5,-.366,0;-6.5,-1.366,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-15.5,-14.7321,0;-14.5,-14.7321,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-15.5,-13.7321,0;-14.5,-13.7321,0;-15.5,-12.7321,0;-14.5,-12.7321,0;-15.5,-11.7321,0;-14.5,-11.7321,0;-15.5,-10.7321,0;-14.5,-10.7321,0;-15.5,-9.7321,0;-14.5,-9.7321,0;-15.5,-8.7321,0;-14.5,-8.7321,0;-15.5,-7.7321,0;-14.5,-7.7321,0;-15.5,-6.7321,0;-14.5,-6.7321,0;-15.5,-5.7321,0;-14.5,-5.7321,0;-15.5,-4.7321,0;-14.5,-4.7321,0;-15.5,-3.7321,0;-14.5,-3.7321,0;-14,-1.2321,0;-14,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-15,-1.2321,0;
DuplicatesChEBI180792
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180792.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180792.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180792.sdf