CompChem-Database: details for selected entry

ChEBI186587_s0_p0 (101102)

FormulaC83H148O17P2
MW1480.02
InChIKeyUBGYVOJAJFOLGP-KYVFNDOFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms250
Number_Heavy_Atoms102
Number_Rings0
Number_Bonds249
Rotat_Bonds84
Unbranched_Chain19
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP24.81
logP23.7827
PSA256.57
MR428.069
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1076.76157
PM7_Total_Energy_ev-17573.89086
PM7_Electronic_Energy_ev-349322.56863
PM7_Dipole_Debye1.6962
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.429
PM7_LUMO_Energy_ev-0.485
PM7_COSMO_Area_square_ang1196.54
PM7_COSMO_Volue_cubic_ang2140.75
PM7_Electron_Affinity_ev0.485
PM7_Ionization_Energy_ev9.429
PM7_Energy_Gap_ev8.944
PM7_Global_Hardness_ev4.472
PM7_Global_Softness_ev0.22361359570661896
PM7_Chemical_Potential_ev-4.957
PM7_Electronigativity_ev4.957
PM7_Back_Donation_Energy_ev-1.118
PM7_Electrophilicity_ev2.7472997540250446
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-[hydroxy-[(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxy-propoxy]phosphoryl]oxy-propoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCC/C=C/C/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC)O)O)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-41-36-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-35,37,39-40,42,46,54,58,77-79,84H,5-20,23-24,27-32,36,38,41,43-45,47-53,55-57,59-76H2,1-4H3,(H,89,90)(H,91,92)/f/h89,91H
InChI_3D1S/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-41-36-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-35,37,39-40,42,46,54,58,77-79,84H,5-20,23-24,27-32,36,38,41,43-45,47-53,55-57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,37-33-,39-34-,40-35-,46-42-,58-54-/t77-,78+,79+/m0/s1
AuxInfo1/1/N:19,20,21,22,37,38,39,40,50,51,52,53,42,43,60,61,28,29,64,66,10,11,56,68,6,7,46,70,25,26,32,72,4,8,14,74,2,23,12,13,73,1,30,31,71,3,44,45,69,24,54,55,67,5,62,63,65,9,57,58,59,27,47,48,49,41,34,33,36,35,80,79,76,75,78,77,83,82,81,16,15,18,17,90,85,84,87,86,89,92,88,91,94,93,100,99,98,97,96,95,102,101/E:(89,90)(91,92)/F:19,20,21,22,37,38,39,40,50,51,52,53,42,43,60,61,28,29,64,66,10,11,56,68,6,7,46,70,25,26,32,72,4,8,14,74,2,23,12,13,73,1,30,31,71,3,44,45,69,24,54,55,67,5,62,63,65,9,57,58,59,27,47,48,49,41,34,33,36,35,80,79,76,75,78,77,83,82,81,16,15,18,17,90,85,84,87,86,92,89,91,88,94,93,100,99,98,97,96,95,102,101/rA:250cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;w13;;;;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27s35;s28;s29;s30;s31;s32;s34;s33;s36;s37s42;s38s43;s39;s40;s44;s45;s46;s47;s48;s49;s52;s53;s54s57;s55s58;s56s60;s59;s61;s65;s66;s67;s68;s69;s70;s71;s72s73;;;;;;;s75s77;s76s78;s79s80;d15;d16;d17;d18;;;s83;;;s15s75;s16s76;s17s81;s18s82;s77;s78;s79;s80;d88s91s97s99;d89s92s98s100;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;s79;s80;s80;s81;s82;s83;s90;s91;s92;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-14.5,18.134,0;-14.5,16.134,0;-3,-1.7321,0;2,3.4641,0;-15.366,18.634,0;-13.634,15.634,0;-9.366,-11.366,0;-8.5,-11.866,0;-9.366,-3.366,0;-13.634,7.634,0;-7,-1.7321,0;-16,6,0;7,3.4641,0;-15.366,23.634,0;-8.5,-19.866,0;-33,6,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-14.5,17.134,0;-4,-1.7321,0;3,3.4641,0;-15.366,19.634,0;-13.634,14.634,0;-9.366,-10.366,0;-8.5,-12.866,0;-9.366,-4.366,0;-13.634,8.634,0;-6,-1.7321,0;-17,6,0;6,3.4641,0;-15.366,22.634,0;-8.5,-18.866,0;-32,6,0;-5,-1.7321,0;4,3.4641,0;-15.366,20.634,0;-13.634,13.634,0;-9.366,-9.366,0;-8.5,-13.866,0;-13.634,9.634,0;-9.366,-5.366,0;-18,6,0;5,3.4641,0;-15.366,21.634,0;-8.5,-17.866,0;-31,6,0;-13.634,12.634,0;-9.366,-8.366,0;-8.5,-14.866,0;-13.634,10.634,0;-9.366,-6.366,0;-19,6,0;-8.5,-16.866,0;-30,6,0;-13.634,11.634,0;-9.366,-7.366,0;-8.5,-15.866,0;-20,6,0;-29,6,0;-21,6,0;-28,6,0;-22,6,0;-27,6,0;-23,6,0;-26,6,0;-24,6,0;-25,6,0;-8.5,-1.866,0;-14.5,6.134,0;-8.5,.134,0;-14.5,4.134,0;-10.5,2.134,0;-12.5,2.134,0;-8.5,-.866,0;-14.5,5.134,0;-11.5,2.134,0;-10.2321,-2.866,0;-12.768,7.134,0;-7.5,-2.5981,0;-15.5,6.866,0;-7.5,2.134,0;-15.5,2.134,0;-11.5,3.134,0;-8.5,3.134,0;-14.5,1.134,0;-8.5,-2.866,0;-14.5,7.134,0;-7.5,-.866,0;-15.5,5.134,0;-8.5,1.134,0;-14.5,3.134,0;-9.5,2.134,0;-13.5,2.134,0;-8.5,2.134,0;-14.5,2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-14.067,18.384,0;-14.933,15.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-15.799,18.384,0;-13.201,15.884,0;-9.799,-11.616,0;-8.067,-11.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-14.866,23.634,0;-15.866,23.634,0;-15.366,24.134,0;-9,-19.866,0;-8,-19.866,0;-8.5,-20.366,0;-33,6.5,0;-33,5.5,0;-33.5,6,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-15,17.134,0;-14,17.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-14.866,19.634,0;-15.866,19.634,0;-14.134,14.634,0;-13.134,14.634,0;-8.866,-10.366,0;-9.866,-10.366,0;-9,-12.866,0;-8,-12.866,0;-9.866,-4.366,0;-8.866,-4.366,0;-13.134,8.634,0;-14.134,8.634,0;-6,-2.2321,0;-6,-1.2321,0;-17,6.5,0;-17,5.5,0;6,3.9641,0;6,2.9641,0;-15.866,22.634,0;-14.866,22.634,0;-8,-18.866,0;-9,-18.866,0;-32,5.5,0;-32,6.5,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-14.866,20.634,0;-15.866,20.634,0;-14.134,13.634,0;-13.134,13.634,0;-8.866,-9.366,0;-9.866,-9.366,0;-9,-13.866,0;-8,-13.866,0;-13.134,9.634,0;-14.134,9.634,0;-9.866,-5.366,0;-8.866,-5.366,0;-18,6.5,0;-18,5.5,0;5,3.9641,0;5,2.9641,0;-15.866,21.634,0;-14.866,21.634,0;-8,-17.866,0;-9,-17.866,0;-31,5.5,0;-31,6.5,0;-14.134,12.634,0;-13.134,12.634,0;-8.866,-8.366,0;-9.866,-8.366,0;-9,-14.866,0;-8,-14.866,0;-13.134,10.634,0;-14.134,10.634,0;-9.866,-6.366,0;-8.866,-6.366,0;-19,6.5,0;-19,5.5,0;-8,-16.866,0;-9,-16.866,0;-30,5.5,0;-30,6.5,0;-14.134,11.634,0;-13.134,11.634,0;-8.866,-7.366,0;-9.866,-7.366,0;-9,-15.866,0;-8,-15.866,0;-20,6.5,0;-20,5.5,0;-29,5.5,0;-29,6.5,0;-21,6.5,0;-21,5.5,0;-28,5.5,0;-28,6.5,0;-22,6.5,0;-22,5.5,0;-27,5.5,0;-27,6.5,0;-23,6.5,0;-23,5.5,0;-26,5.5,0;-26,6.5,0;-24,6.5,0;-24,5.5,0;-25,5.5,0;-25,6.5,0;-9,-1.866,0;-8,-1.866,0;-14,6.134,0;-15,6.134,0;-8,.134,0;-9,.134,0;-15,4.134,0;-14,4.134,0;-10.5,1.634,0;-10.5,2.634,0;-12.5,2.634,0;-12.5,1.634,0;-9,-.866,0;-14,5.134,0;-11.5,1.634,0;-11.067,3.384,0;-8.067,3.384,0;-14.933,.884,0;
DuplicatesChEBI186587_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186587_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186587_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186587_s0_p0.sdf