CompChem-Database: details for selected entry

ChEBI180789 (96571)

FormulaC59H114O5
MW903.55
InChIKeyOHGQZSIZFJHEIP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms178
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds177
Rotat_Bonds57
Unbranched_Chain23
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP23.94
logP19.7987
PSA61.83
MR288.908
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-475.58839
PM7_Total_Energy_ev-10268.68841
PM7_Electronic_Energy_ev-150366.33621
PM7_Dipole_Debye3.24451
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.597
PM7_LUMO_Energy_ev1.001
PM7_COSMO_Area_square_ang998.99
PM7_COSMO_Volue_cubic_ang1401.48
PM7_Electron_Affinity_ev-1.001
PM7_Ionization_Energy_ev9.597
PM7_Energy_Gap_ev10.598
PM7_Global_Hardness_ev5.299
PM7_Global_Softness_ev0.1887148518588413
PM7_Chemical_Potential_ev-4.298
PM7_Electronigativity_ev4.298
PM7_Back_Donation_Energy_ev-1.32475
PM7_Electrophilicity_ev1.7430462351387055
OPENEYE_Name[(2~{S})-2-octadecoxy-3-tetradecanoyloxy-propyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI1/C59H114O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-34-27-25-23-20-17-14-11-8-5-2/h24,26,57H,4-23,25,27-56H2,1-3H3
InChI_3D1S/C59H114O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-34-27-25-23-20-17-14-11-8-5-2/h24,26,57H,4-23,25,27-56H2,1-3H3/b26-24-/t57-/m0/s1
AuxInfo1/0/N:5,7,6,12,14,13,19,21,20,26,28,27,29,34,33,22,39,38,15,44,43,8,46,1,47,2,48,9,16,23,30,35,40,49,45,50,41,42,51,36,37,52,31,32,53,24,25,54,17,18,55,10,11,56,57,58,59,3,4,60,61,64,62,63/rA:178cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38s41;s39;s40s42;s44;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;;;s57s58;d3;d4;s3s57;s4s58;s56s59;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;s58;s59;/rC:;-.5,-.866,0;-19.5,-2.5981,0;-14.5,-.866,0;-4,6.9282,0;-32.5,-2.5981,0;-17,17.268,0;-.5,.866,0;-1.5,-.866,0;-20.5,-2.5981,0;-13.5,-.866,0;-3.5,6.0622,0;-31.5,-2.5981,0;-17,16.268,0;-1,1.7321,0;-2.5,-.866,0;-21.5,-2.5981,0;-12.5,-.866,0;-3,5.1962,0;-30.5,-2.5981,0;-17,15.268,0;-1.5,2.5981,0;-3.5,-.866,0;-22.5,-2.5981,0;-11.5,-.866,0;-2.5,4.3301,0;-29.5,-2.5981,0;-17,14.268,0;-2,3.4641,0;-4.5,-.866,0;-23.5,-2.5981,0;-10.5,-.866,0;-28.5,-2.5981,0;-17,13.268,0;-5.5,-.866,0;-24.5,-2.5981,0;-9.5,-.866,0;-27.5,-2.5981,0;-17,12.268,0;-6.5,-.866,0;-25.5,-2.5981,0;-8.5,-.866,0;-26.5,-2.5981,0;-17,11.268,0;-7.5,-.866,0;-17,10.268,0;-17,9.268,0;-17,8.268,0;-17,7.268,0;-17,6.268,0;-17,5.268,0;-17,4.268,0;-17,3.268,0;-17,2.268,0;-17,1.268,0;-17,.268,0;-18,-1.732,0;-16,-1.732,0;-17,-1.732,0;-19,-3.4641,0;-15,0,0;-19,-1.732,0;-15,-1.732,0;-17,-.732,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-32.5,-3.0981,0;-32.5,-2.0981,0;-33,-2.5981,0;-17.5,17.268,0;-16.5,17.268,0;-17,17.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-13.5,-.366,0;-13.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-16.5,16.268,0;-17.5,16.268,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-12.5,-.366,0;-12.5,-1.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-16.5,15.268,0;-17.5,15.268,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-11.5,-.366,0;-11.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-16.5,14.268,0;-17.5,14.268,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-10.5,-.366,0;-10.5,-1.366,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-16.5,13.268,0;-17.5,13.268,0;-5.5,-1.366,0;-5.5,-.366,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-9.5,-.366,0;-9.5,-1.366,0;-27.5,-2.0981,0;-27.5,-3.0981,0;-16.5,12.268,0;-17.5,12.268,0;-6.5,-1.366,0;-6.5,-.366,0;-25.5,-3.0981,0;-25.5,-2.0981,0;-8.5,-.366,0;-8.5,-1.366,0;-26.5,-2.0981,0;-26.5,-3.0981,0;-16.5,11.268,0;-17.5,11.268,0;-7.5,-1.366,0;-7.5,-.366,0;-16.5,10.268,0;-17.5,10.268,0;-16.5,9.268,0;-17.5,9.268,0;-16.5,8.268,0;-17.5,8.268,0;-16.5,7.268,0;-17.5,7.268,0;-16.5,6.268,0;-17.5,6.268,0;-16.5,5.268,0;-17.5,5.268,0;-16.5,4.268,0;-17.5,4.268,0;-16.5,3.268,0;-17.5,3.268,0;-16.5,2.268,0;-17.5,2.268,0;-16.5,1.268,0;-17.5,1.268,0;-16.5,.268,0;-17.5,.268,0;-18,-2.232,0;-18,-1.232,0;-16,-1.232,0;-16,-2.232,0;-17,-2.232,0;
DuplicatesChEBI180789
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180789.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180789.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180789.sdf