CompChem-Database: details for selected entry

ChEBI184523 (99228)

FormulaC57H106O5
MW871.46
InChIKeyTUHYVLFMYBFPEE-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms168
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds167
Rotat_Bonds53
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP21.23
logP18.5705
PSA61.83
MR278.346
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-411.89412
PM7_Total_Energy_ev-9913.26754
PM7_Electronic_Energy_ev-141643.22772
PM7_Dipole_Debye2.62356
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.58
PM7_LUMO_Energy_ev0.956
PM7_COSMO_Area_square_ang989.49
PM7_COSMO_Volue_cubic_ang1299.63
PM7_Electron_Affinity_ev-0.956
PM7_Ionization_Energy_ev9.58
PM7_Energy_Gap_ev10.536
PM7_Global_Hardness_ev5.268
PM7_Global_Softness_ev0.18982536066818528
PM7_Chemical_Potential_ev-4.312
PM7_Electronigativity_ev4.312
PM7_Back_Donation_Energy_ev-1.317
PM7_Electrophilicity_ev1.7647441154138193
OPENEYE_Name[(2~{S})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-octadecoxy-propyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI1/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h17,20,26-27,29-30,55H,4-16,18-19,21-25,28,31-54H2,1-3H3
InChI_3D1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h17,20,26-27,29-30,55H,4-16,18-19,21-25,28,31-54H2,1-3H3/b20-17-,29-26-,30-27-/t55-/m1/s1
AuxInfo1/0/N:11,9,10,21,19,20,30,28,29,37,22,36,41,13,40,42,3,33,43,1,25,44,12,16,45,2,6,46,4,5,47,14,15,48,23,24,49,31,32,50,38,39,51,34,35,52,26,27,53,17,18,54,55,56,57,7,8,58,59,62,60,61/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23;s24;s25;s26;s27;s29;s30;s31s34;s32s35;s33s36;s37;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;;;s55s56;d7;d8;s7s55;s8s56;s54s57;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-11,20.7846,0;-12,20.7846,0;-6,8.6603,0;-7,13.8564,0;2,-5.1962,0;-16,13.8564,0;9.9545,20.7583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-10.5,19.9186,0;-12.5,19.9186,0;-5.5,7.7942,0;-7.5,14.7224,0;1.5,-4.3301,0;-15.5,14.7224,0;9.0885,20.2583,0;.5,-2.5981,0;-3,3.4641,0;-10,19.0526,0;-13,19.0526,0;-5,6.9282,0;-8,15.5885,0;1,-3.4641,0;-15,15.5885,0;8.2224,19.7583,0;-3.5,4.3301,0;-9.5,18.1865,0;-13.5,18.1865,0;-4.5,6.0622,0;-8.5,16.4545,0;-14.5,16.4545,0;7.3564,19.2583,0;-4,5.1962,0;-9,17.3205,0;-14,17.3205,0;6.4904,18.7583,0;5.6244,18.2583,0;4.7583,17.7583,0;3.8923,17.2583,0;3.0263,16.7583,0;2.1603,16.2583,0;1.2942,15.7583,0;.4282,15.2583,0;-.4378,14.7583,0;-1.3038,14.2583,0;-2.1699,13.7583,0;-3.0359,13.2583,0;-3.9019,12.7583,0;-4.7679,12.2583,0;-6,10.3923,0;-7,12.1244,0;-6.5,11.2583,0;-7,8.6603,0;-6,13.8564,0;-5.5,9.5263,0;-7.5,12.9904,0;-5.634,11.7583,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-10.75,21.2176,0;-12.25,21.2176,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-15.567,13.6064,0;-16.433,14.1064,0;-16.25,13.4234,0;9.7045,21.1913,0;10.2045,20.3253,0;10.3875,21.0083,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-10.933,19.6686,0;-10.067,20.1686,0;-12.067,19.6686,0;-12.933,20.1686,0;-5.933,7.5442,0;-5.067,8.0442,0;-7.067,14.9724,0;-7.933,14.4724,0;1.933,-4.0801,0;1.067,-4.5801,0;-15.933,14.9724,0;-15.067,14.4724,0;9.3385,19.8253,0;8.8385,20.6913,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-10.433,18.8026,0;-9.567,19.3026,0;-12.567,18.8026,0;-13.433,19.3026,0;-5.433,6.6782,0;-4.567,7.1782,0;-7.567,15.8385,0;-8.433,15.3385,0;1.433,-3.2141,0;.567,-3.7141,0;-15.433,15.8385,0;-14.567,15.3385,0;8.4724,19.3253,0;7.9724,20.1913,0;-3.067,4.5801,0;-3.933,4.0801,0;-9.933,17.9365,0;-9.067,18.4365,0;-13.067,17.9365,0;-13.933,18.4365,0;-4.933,5.8122,0;-4.067,6.3122,0;-8.067,16.7045,0;-8.933,16.2045,0;-14.933,16.7045,0;-14.067,16.2045,0;7.6064,18.8253,0;7.1064,19.6913,0;-3.567,5.4462,0;-4.433,4.9462,0;-9.433,17.0705,0;-8.567,17.5705,0;-13.567,17.0705,0;-14.433,17.5705,0;6.2404,19.1913,0;6.7404,18.3253,0;5.3744,18.6913,0;5.8744,17.8253,0;4.5083,18.1913,0;5.0083,17.3253,0;3.6423,17.6913,0;4.1423,16.8253,0;2.7763,17.1913,0;3.2763,16.3253,0;1.9103,16.6913,0;2.4103,15.8253,0;1.0442,16.1913,0;1.5442,15.3253,0;.1782,15.6913,0;.6782,14.8253,0;-.6878,15.1913,0;-.1878,14.3253,0;-1.5538,14.6913,0;-1.0538,13.8253,0;-2.4199,14.1913,0;-1.9199,13.3253,0;-3.2859,13.6913,0;-2.7859,12.8253,0;-4.1519,13.1913,0;-3.6519,12.3253,0;-5.0179,12.6913,0;-4.5179,11.8253,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.567,12.3744,0;-7.433,11.8744,0;-6.933,11.0083,0;
DuplicatesChEBI184523
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184523.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184523.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184523.sdf