CompChem-Database: details for selected entry

ChEBI191893 (105613)

FormulaC51H100O5
MW793.35
InChIKeyVMBHVRBCFKYCLJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds155
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers1
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP20.9
logP16.6379
PSA72.83
MR251.003
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-466.67365
PM7_Total_Energy_ev-9096.79088
PM7_Electronic_Energy_ev-136351.63815
PM7_Dipole_Debye2.23255
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.519
PM7_LUMO_Energy_ev1.037
PM7_COSMO_Area_square_ang764.51
PM7_COSMO_Volue_cubic_ang1249.21
PM7_Electron_Affinity_ev-1.037
PM7_Ionization_Energy_ev10.519
PM7_Energy_Gap_ev11.556
PM7_Global_Hardness_ev5.778
PM7_Global_Softness_ev0.17307026652821045
PM7_Chemical_Potential_ev-4.741
PM7_Electronigativity_ev4.741
PM7_Back_Donation_Energy_ev-1.4445
PM7_Electrophilicity_ev1.9450571997230877
OPENEYE_Name[(2~{S})-3-hydroxy-2-tetracosanoyloxy-propyl] tetracosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO
InChI1/C51H100O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49,52H,3-48H2,1-2H3
InChI_3D1S/C51H100O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49,52H,3-48H2,1-2H3/t49-/m0/s1
AuxInfo1/0/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,39,40,43,44,47,48,45,46,41,42,37,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,49,50,51,1,2,54,52,53,55,56/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44s46;;;s49s50;d1;d2;s49;s1s50;s2s51;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;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;s54;/rC:;2.2321,2.5981,0;14.4545,-12.9641,0;22.1506,-8.9019,0;-.5,-.866,0;3.0981,2.0981,0;13.5884,-12.4641,0;21.2846,-8.4019,0;-1,-1.7321,0;3.9641,1.5981,0;12.7224,-11.9641,0;20.4186,-7.9019,0;-1.5,-2.5981,0;4.8301,1.0981,0;11.8564,-11.4641,0;19.5526,-7.4019,0;-2,-3.4641,0;5.6962,.5981,0;10.9904,-10.9641,0;18.6865,-6.9019,0;-1.134,-3.9641,0;6.5622,.0981,0;10.1243,-10.4641,0;17.8205,-6.4019,0;-.268,-4.4641,0;7.4282,-.4019,0;9.2583,-9.9641,0;16.9545,-5.9019,0;.5981,-4.9641,0;8.2942,-.9019,0;8.3923,-9.4641,0;16.0885,-5.4019,0;1.4641,-5.4641,0;9.1603,-1.4019,0;7.5263,-8.9641,0;15.2224,-4.9019,0;2.3301,-5.9641,0;10.0263,-1.9019,0;6.6602,-8.4641,0;14.3564,-4.4019,0;3.1961,-6.4641,0;10.8923,-2.4019,0;5.7942,-7.9641,0;13.4904,-3.9019,0;4.0622,-6.9641,0;11.7583,-2.9019,0;4.9282,-7.4641,0;12.6244,-3.4019,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;22.4006,-8.4689,0;21.9006,-9.3349,0;22.5836,-9.1519,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;13.3384,-12.8971,0;13.8384,-12.0311,0;21.0346,-8.8349,0;21.5346,-7.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.2141,2.0311,0;3.7141,1.1651,0;12.4724,-12.3971,0;12.9724,-11.5311,0;20.1686,-8.3349,0;20.6686,-7.4689,0;-1.067,-2.8481,0;-1.933,-2.3481,0;5.0801,1.5311,0;4.5801,.6651,0;11.6064,-11.8971,0;12.1064,-11.0311,0;19.3026,-7.8349,0;19.8026,-6.9689,0;-2.433,-3.2141,0;-2.25,-3.8971,0;5.9462,1.0311,0;5.4462,.1651,0;10.7404,-11.3971,0;11.2404,-10.5311,0;18.4365,-7.3349,0;18.9365,-6.4689,0;-.884,-3.5311,0;-1.384,-4.3971,0;6.8122,.5311,0;6.3122,-.3349,0;9.8743,-10.8971,0;10.3743,-10.0311,0;17.5705,-6.8349,0;18.0705,-5.9689,0;-.018,-4.0311,0;-.518,-4.8971,0;7.6782,.0311,0;7.1782,-.8349,0;9.0083,-10.3971,0;9.5083,-9.5311,0;16.7045,-6.3349,0;17.2045,-5.4689,0;.8481,-4.5311,0;.3481,-5.3971,0;8.5442,-.4689,0;8.0442,-1.3349,0;8.1423,-9.8971,0;8.6423,-9.0311,0;15.8385,-5.8349,0;16.3385,-4.9689,0;1.7141,-5.0311,0;1.2141,-5.8971,0;9.4103,-.9689,0;8.9103,-1.8349,0;7.2763,-9.3971,0;7.7763,-8.5311,0;14.9724,-5.3349,0;15.4724,-4.4689,0;2.5801,-5.5311,0;2.0801,-6.3971,0;10.2763,-1.4689,0;9.7763,-2.3349,0;6.4102,-8.8971,0;6.9102,-8.0311,0;14.1064,-4.8349,0;14.6064,-3.9689,0;3.4461,-6.0311,0;2.9461,-6.8971,0;11.1423,-1.9689,0;10.6423,-2.8349,0;5.5442,-8.3971,0;6.0442,-7.5311,0;13.2404,-4.3349,0;13.7404,-3.4689,0;4.3122,-6.5311,0;3.8122,-7.3971,0;12.0083,-2.4689,0;11.5083,-3.3349,0;4.6782,-7.8971,0;5.1782,-7.0311,0;12.3744,-3.8349,0;12.8744,-2.9689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;
DuplicatesChEBI191893
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191893.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191893.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191893.sdf