CompChem-Database: details for selected entry

ChEBI186595_s0 (101111)

FormulaC81H154O17P2
MW1462.04
InChIKeyDDSVLLSMEPEWHA-GCOFYXTNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms254
Number_Heavy_Atoms100
Number_Rings0
Number_Bonds253
Rotat_Bonds87
Unbranched_Chain19
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP27.91
logP24.1225
PSA256.57
MR420.825
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1191.74031
PM7_Total_Energy_ev-17412.72942
PM7_Electronic_Energy_ev-349751.16017
PM7_Dipole_Debye5.82981
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.462
PM7_LUMO_Energy_ev-0.655
PM7_COSMO_Area_square_ang1168.77
PM7_COSMO_Volue_cubic_ang2171.27
PM7_Electron_Affinity_ev0.655
PM7_Ionization_Energy_ev9.462
PM7_Energy_Gap_ev8.807
PM7_Global_Hardness_ev4.4035
PM7_Global_Softness_ev0.22709208584080845
PM7_Chemical_Potential_ev-5.0585
PM7_Electronigativity_ev5.0585
PM7_Back_Donation_Energy_ev-1.100875
PM7_Electrophilicity_ev2.9054640910639264
OPENEYE_Name[(2~{R})-2-hexadecanoyloxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-[hydroxy-[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxy-propoxy]phosphoryl]oxy-propoxy]phosphoryl]oxy-propyl] icosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O)O)O
InChI1/C81H154O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-71-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)72-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h23,27,35,39,75-77,82H,5-22,24-26,28-34,36-38,40-74H2,1-4H3,(H,87,88)(H,89,90)/f/h87,89H
InChI_3D1S/C81H154O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-71-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)72-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h23,27,35,39,75-77,82H,5-22,24-26,28-34,36-38,40-74H2,1-4H3,(H,87,88)(H,89,90)/b27-23-,39-35-/t75-,76+,77+/m0/s1
AuxInfo1/1/N:12,11,9,10,23,22,20,21,33,32,30,31,41,40,24,39,48,47,14,46,54,53,3,52,60,59,1,58,66,65,13,64,70,69,2,72,71,67,4,68,63,61,62,15,55,56,57,25,49,50,51,34,43,44,45,42,35,36,38,37,26,27,29,28,16,17,19,18,78,77,74,73,76,75,81,80,79,5,6,8,7,88,82,83,85,84,87,90,86,89,91,92,98,97,96,95,94,93,100,99/E:(87,88)(89,90)/F:12,11,9,10,23,22,20,21,33,32,30,31,41,40,24,39,48,47,14,46,54,53,3,52,60,59,1,58,66,65,13,64,70,69,2,72,71,67,4,68,63,61,62,15,55,56,57,25,49,50,51,34,43,44,45,42,35,36,38,37,26,27,29,28,16,17,19,18,78,77,74,73,76,75,81,80,79,5,6,8,7,88,82,83,85,84,90,87,89,86,91,92,98,97,96,95,94,93,100,99/rA:254cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s26;s27;s28;s29;s31;s32;s33;s34s37;s35;s36;s38;s39;s40;s41;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58s63;s59;s60;s61;s62;s65s67;s66;s68;s70s71;;;;;;;s73s75;s74s76;s77s78;d5;d6;d7;d8;;;s81;;;s5s73;s6s74;s7s79;s8s80;s75;s76;s77;s78;d86s89s95s97;d87s90s96s98;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s74;s75;s75;s76;s76;s77;s77;s78;s78;s79;s80;s81;s88;s89;s90;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,.9641,0;14.134,11.9641,0;7.5,2.5981,0;16.5,10.3301,0;2,-5.1962,0;31.5,10.3301,0;9.866,-16.0359,0;14.134,30.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,-.0359,0;14.134,12.9641,0;6.5,2.5981,0;17.5,10.3301,0;1.5,-4.3301,0;30.5,10.3301,0;9.866,-15.0359,0;14.134,29.9641,0;.5,-2.5981,0;1.5,2.5981,0;9.866,-1.0359,0;14.134,13.9641,0;5.5,2.5981,0;18.5,10.3301,0;1,-3.4641,0;29.5,10.3301,0;9.866,-14.0359,0;14.134,28.9641,0;2.5,2.5981,0;9.866,-2.0359,0;14.134,14.9641,0;4.5,2.5981,0;19.5,10.3301,0;28.5,10.3301,0;9.866,-13.0359,0;14.134,27.9641,0;3.5,2.5981,0;9.866,-3.0359,0;14.134,15.9641,0;20.5,10.3301,0;27.5,10.3301,0;9.866,-12.0359,0;14.134,26.9641,0;9.866,-4.0359,0;14.134,16.9641,0;21.5,10.3301,0;26.5,10.3301,0;9.866,-11.0359,0;14.134,25.9641,0;9.866,-5.0359,0;14.134,17.9641,0;22.5,10.3301,0;25.5,10.3301,0;9.866,-10.0359,0;14.134,24.9641,0;9.866,-6.0359,0;14.134,18.9641,0;23.5,10.3301,0;24.5,10.3301,0;9.866,-9.0359,0;14.134,23.9641,0;9.866,-7.0359,0;14.134,19.9641,0;9.866,-8.0359,0;14.134,22.9641,0;14.134,20.9641,0;14.134,21.9641,0;9,2.4641,0;15,10.4641,0;9,4.4641,0;15,8.4641,0;11,6.4641,0;13,6.4641,0;9,3.4641,0;15,9.4641,0;12,6.4641,0;10.7321,1.4641,0;13.268,11.4641,0;8,1.732,0;16,11.1961,0;8,6.4641,0;16,6.4641,0;12,7.4641,0;9,7.4641,0;15,5.4641,0;9,1.4641,0;15,11.4641,0;8,3.4641,0;16,9.4641,0;9,5.4641,0;15,7.4641,0;10,6.4641,0;14,6.4641,0;9,6.4641,0;15,6.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;31.5,10.8301,0;31.5,9.8301,0;32,10.3301,0;10.366,-16.0359,0;9.366,-16.0359,0;9.866,-16.5359,0;13.634,30.9641,0;14.634,30.9641,0;14.134,31.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;10.366,-.0359,0;9.366,-.0359,0;13.634,12.9641,0;14.634,12.9641,0;6.5,2.0981,0;6.5,3.0981,0;17.5,10.8301,0;17.5,9.8301,0;1.933,-4.0801,0;1.067,-4.5801,0;30.5,9.8301,0;30.5,10.8301,0;9.366,-15.0359,0;10.366,-15.0359,0;14.634,29.9641,0;13.634,29.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;10.366,-1.0359,0;9.366,-1.0359,0;13.634,13.9641,0;14.634,13.9641,0;5.5,2.0981,0;5.5,3.0981,0;18.5,10.8301,0;18.5,9.8301,0;1.433,-3.2141,0;.567,-3.7141,0;29.5,9.8301,0;29.5,10.8301,0;9.366,-14.0359,0;10.366,-14.0359,0;14.634,28.9641,0;13.634,28.9641,0;2.5,3.0981,0;2.5,2.0981,0;10.366,-2.0359,0;9.366,-2.0359,0;13.634,14.9641,0;14.634,14.9641,0;4.5,2.0981,0;4.5,3.0981,0;19.5,10.8301,0;19.5,9.8301,0;28.5,9.8301,0;28.5,10.8301,0;9.366,-13.0359,0;10.366,-13.0359,0;14.634,27.9641,0;13.634,27.9641,0;3.5,3.0981,0;3.5,2.0981,0;10.366,-3.0359,0;9.366,-3.0359,0;13.634,15.9641,0;14.634,15.9641,0;20.5,10.8301,0;20.5,9.8301,0;27.5,9.8301,0;27.5,10.8301,0;9.366,-12.0359,0;10.366,-12.0359,0;14.634,26.9641,0;13.634,26.9641,0;10.366,-4.0359,0;9.366,-4.0359,0;13.634,16.9641,0;14.634,16.9641,0;21.5,10.8301,0;21.5,9.8301,0;26.5,9.8301,0;26.5,10.8301,0;9.366,-11.0359,0;10.366,-11.0359,0;14.634,25.9641,0;13.634,25.9641,0;10.366,-5.0359,0;9.366,-5.0359,0;13.634,17.9641,0;14.634,17.9641,0;22.5,10.8301,0;22.5,9.8301,0;25.5,9.8301,0;25.5,10.8301,0;9.366,-10.0359,0;10.366,-10.0359,0;14.634,24.9641,0;13.634,24.9641,0;10.366,-6.0359,0;9.366,-6.0359,0;13.634,18.9641,0;14.634,18.9641,0;23.5,10.8301,0;23.5,9.8301,0;24.5,9.8301,0;24.5,10.8301,0;9.366,-9.0359,0;10.366,-9.0359,0;14.634,23.9641,0;13.634,23.9641,0;10.366,-7.0359,0;9.366,-7.0359,0;13.634,19.9641,0;14.634,19.9641,0;9.366,-8.0359,0;10.366,-8.0359,0;14.634,22.9641,0;13.634,22.9641,0;13.634,20.9641,0;14.634,20.9641,0;14.634,21.9641,0;13.634,21.9641,0;9.5,2.4641,0;8.5,2.4641,0;14.5,10.4641,0;15.5,10.4641,0;8.5,4.4641,0;9.5,4.4641,0;15.5,8.4641,0;14.5,8.4641,0;11,5.9641,0;11,6.9641,0;13,6.9641,0;13,5.9641,0;9.5,3.4641,0;14.5,9.4641,0;12,5.9641,0;11.567,7.7141,0;8.567,7.7141,0;15.433,5.2141,0;
DuplicatesChEBI186595_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186595_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186595_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186595_s0.sdf