CompChem-Database: details for selected entry

ChEBI186578_s0 (101093)

FormulaC79H144O17P2
MW1427.94
InChIKeyKSDMJCCCAZMDQB-IBDNXBFDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms242
Number_Heavy_Atoms98
Number_Rings0
Number_Bonds241
Rotat_Bonds82
Unbranched_Chain19
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP24.55
logP22.6703
PSA256.57
MR409.789
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1099.5017
PM7_Total_Energy_ev-17029.52394
PM7_Electronic_Energy_ev-334266.53897
PM7_Dipole_Debye1.15606
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.573
PM7_LUMO_Energy_ev-0.887
PM7_COSMO_Area_square_ang1187.05
PM7_COSMO_Volue_cubic_ang2064.19
PM7_Electron_Affinity_ev0.887
PM7_Ionization_Energy_ev9.573
PM7_Energy_Gap_ev8.686
PM7_Global_Hardness_ev4.343
PM7_Global_Softness_ev0.23025558369790466
PM7_Chemical_Potential_ev-5.23
PM7_Electronigativity_ev5.23
PM7_Back_Donation_Energy_ev-1.08575
PM7_Electrophilicity_ev3.149078977665208
OPENEYE_Name[(2~{R})-2-hexadecanoyloxy-3-[[(2~{S})-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)O)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C79H144O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-41-44-48-52-56-60-64-77(82)90-70-74(95-78(83)65-61-57-53-49-45-40-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(69-89-76(81)63-59-55-51-47-43-39-31-27-23-19-15-11-7-3)96-79(84)66-62-58-54-50-46-42-37-34-30-26-22-18-14-10-6-2/h21,25,33-35,37-38,41,48,52,73-75,80H,5-20,22-24,26-32,36,39-40,42-47,49-51,53-72H2,1-4H3,(H,85,86)(H,87,88)/f/h85,87H
InChI_3D1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-41-44-48-52-56-60-64-77(82)90-70-74(95-78(83)65-61-57-53-49-45-40-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(69-89-76(81)63-59-55-51-47-43-39-31-27-23-19-15-11-7-3)96-79(84)66-62-58-54-50-46-42-37-34-30-26-22-18-14-10-6-2/h21,25,33-35,37-38,41,48,52,73-75,80H,5-20,22-24,26-32,36,39-40,42-47,49-51,53-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,35-33-,37-34-,41-38-,52-48-/t73-,74-,75-/m1/s1
AuxInfo1/1/N:15,16,17,18,30,31,32,33,41,42,43,44,35,50,51,52,23,54,57,58,8,46,61,62,6,37,65,66,21,25,69,70,4,10,2,19,9,1,67,68,3,24,63,20,64,36,59,5,60,45,55,7,56,53,47,22,49,48,38,34,39,40,27,26,28,29,75,76,72,71,73,74,79,77,78,12,11,13,14,86,81,80,82,83,84,87,85,88,90,89,95,96,93,94,91,92,97,98/E:(85,86)(87,88)/F:15,16,17,18,30,31,32,33,41,42,43,44,35,50,51,52,23,54,57,58,8,46,61,62,6,37,65,66,21,25,69,70,4,10,2,19,9,1,67,68,3,24,63,20,64,36,59,5,60,45,55,7,56,53,47,22,49,48,38,34,39,40,27,26,28,29,75,76,72,71,73,74,79,77,78,12,11,13,14,86,81,80,82,83,87,84,88,85,90,89,95,96,93,94,91,92,97,98/rA:242cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22s26;s23;s24;s25;s27;s28;s29;s30s35;s31;s32;s33;s36;s37;s38;s40;s39;s42;s43;s44;s45s48;s46s50;s47;s49;s51;s52;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65s67;s66s68;;;;;;;s71s73;s72s74;s75s76;d11;d12;d13;d14;;;s79;;;s11s71;s12s72;s13s77;s14s78;s73;s74;s75;s76;d84s87s93s95;d85s88s94s96;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;s78;s79;s86;s87;s88;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,0,0;2,3.4641,0;-16.366,14.634,0;-15.5,15.134,0;-7,0,0;-18,4.268,0;-8.634,-2.366,0;-16.366,6.634,0;7,3.4641,0;-15.5,23.134,0;-33,4.268,0;-8.634,-17.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,0,0;3,3.4641,0;-16.366,13.634,0;-15.5,16.134,0;-6,0,0;-19,4.268,0;-8.634,-3.366,0;-16.366,7.634,0;6,3.4641,0;-15.5,22.134,0;-32,4.268,0;-8.634,-16.366,0;-5,0,0;4,3.4641,0;-16.366,12.634,0;-15.5,17.134,0;-20,4.268,0;-8.634,-4.366,0;-16.366,8.634,0;5,3.4641,0;-15.5,21.134,0;-31,4.268,0;-8.634,-15.366,0;-16.366,11.634,0;-15.5,18.134,0;-21,4.268,0;-16.366,9.634,0;-8.634,-5.366,0;-15.5,20.134,0;-30,4.268,0;-8.634,-14.366,0;-16.366,10.634,0;-15.5,19.134,0;-22,4.268,0;-8.634,-6.366,0;-29,4.268,0;-8.634,-13.366,0;-23,4.268,0;-8.634,-7.366,0;-28,4.268,0;-8.634,-12.366,0;-24,4.268,0;-8.634,-8.366,0;-27,4.268,0;-8.634,-11.366,0;-25,4.268,0;-8.634,-9.366,0;-26,4.268,0;-8.634,-10.366,0;-8.5,-.866,0;-16.5,5.134,0;-10.5,-.866,0;-14.5,5.134,0;-12.5,1.134,0;-12.5,3.134,0;-9.5,-.866,0;-15.5,5.134,0;-12.5,2.134,0;-7.5,.866,0;-17.5,3.4019,0;-7.7679,-1.866,0;-17.232,6.134,0;-12.5,-1.866,0;-12.5,6.134,0;-13.5,2.134,0;-13.5,-.866,0;-11.5,5.134,0;-7.5,-.866,0;-17.5,5.134,0;-9.5,-1.866,0;-15.5,6.134,0;-11.5,-.866,0;-13.5,5.134,0;-12.5,.134,0;-12.5,4.134,0;-12.5,-.866,0;-12.5,5.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-1.299,0;1.75,2.1651,0;-2.75,.433,0;1.75,3.8971,0;-16.799,14.884,0;-15.067,14.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-16,23.134,0;-15,23.134,0;-15.5,23.634,0;-33,3.768,0;-33,4.768,0;-33.5,4.268,0;-8.134,-17.366,0;-9.134,-17.366,0;-8.634,-17.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;.5,2.0981,0;.5,3.0981,0;-4,-.5,0;-4,.5,0;3,2.9641,0;3,3.9641,0;-15.866,13.634,0;-16.866,13.634,0;-16,16.134,0;-15,16.134,0;-6,.5,0;-6,-.5,0;-19,3.768,0;-19,4.768,0;-8.134,-3.366,0;-9.134,-3.366,0;-16.866,7.634,0;-15.866,7.634,0;6,3.9641,0;6,2.9641,0;-15,22.134,0;-16,22.134,0;-32,4.768,0;-32,3.768,0;-9.134,-16.366,0;-8.134,-16.366,0;-5,-.5,0;-5,.5,0;4,2.9641,0;4,3.9641,0;-15.866,12.634,0;-16.866,12.634,0;-16,17.134,0;-15,17.134,0;-20,3.768,0;-20,4.768,0;-8.134,-4.366,0;-9.134,-4.366,0;-16.866,8.634,0;-15.866,8.634,0;5,3.9641,0;5,2.9641,0;-15,21.134,0;-16,21.134,0;-31,4.768,0;-31,3.768,0;-9.134,-15.366,0;-8.134,-15.366,0;-15.866,11.634,0;-16.866,11.634,0;-16,18.134,0;-15,18.134,0;-21,3.768,0;-21,4.768,0;-16.866,9.634,0;-15.866,9.634,0;-8.134,-5.366,0;-9.134,-5.366,0;-15,20.134,0;-16,20.134,0;-30,4.768,0;-30,3.768,0;-9.134,-14.366,0;-8.134,-14.366,0;-15.866,10.634,0;-16.866,10.634,0;-16,19.134,0;-15,19.134,0;-22,3.768,0;-22,4.768,0;-8.134,-6.366,0;-9.134,-6.366,0;-29,4.768,0;-29,3.768,0;-9.134,-13.366,0;-8.134,-13.366,0;-23,3.768,0;-23,4.768,0;-8.134,-7.366,0;-9.134,-7.366,0;-28,4.768,0;-28,3.768,0;-9.134,-12.366,0;-8.134,-12.366,0;-24,3.768,0;-24,4.768,0;-8.134,-8.366,0;-9.134,-8.366,0;-27,4.768,0;-27,3.768,0;-9.134,-11.366,0;-8.134,-11.366,0;-25,3.768,0;-25,4.768,0;-8.134,-9.366,0;-9.134,-9.366,0;-26,4.768,0;-26,3.768,0;-9.134,-10.366,0;-8.134,-10.366,0;-8.5,-.366,0;-8.5,-1.366,0;-16.5,4.634,0;-16.5,5.634,0;-10.5,-1.366,0;-10.5,-.366,0;-14.5,5.634,0;-14.5,4.634,0;-12,1.134,0;-13,1.134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DuplicatesChEBI186578_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186578_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186578_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186578_s0.sdf