CompChem-Database: details for selected entry

ChEBI186596_s0 (101112)

FormulaC83H154O17P2
MW1486.07
InChIKeyLAKMTMSPIDVXHN-KYVFNDOFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms256
Number_Heavy_Atoms102
Number_Rings0
Number_Bonds255
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
XLogP27.59
logP24.4547
PSA256.57
MR429.491
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1150.74226
PM7_Total_Energy_ev-17657.09517
PM7_Electronic_Energy_ev-365683.51942
PM7_Dipole_Debye3.34697
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.435
PM7_LUMO_Energy_ev-0.805
PM7_COSMO_Area_square_ang1180.38
PM7_COSMO_Volue_cubic_ang2050.66
PM7_Electron_Affinity_ev0.805
PM7_Ionization_Energy_ev9.435
PM7_Energy_Gap_ev8.63
PM7_Global_Hardness_ev4.315
PM7_Global_Softness_ev0.23174971031286212
PM7_Chemical_Potential_ev-5.12
PM7_Electronigativity_ev5.12
PM7_Back_Donation_Energy_ev-1.07875
PM7_Electrophilicity_ev3.037589803012746
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-3-[[(2~{R})-2-hexadecanoyloxy-3-octadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-ethyl] icosanoate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)O)O)O)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C83H154O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3/h21,25,33,36,41,45,52,56,77-79,84H,5-20,22-24,26-32,34-35,37-40,42-44,46-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/f/h89,91H
InChI_3D1S/C83H154O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3/h21,25,33,36,41,45,52,56,77-79,84H,5-20,22-24,26-32,34-35,37-40,42-44,46-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,36-33-,45-41-,56-52-/t77-,78+,79+/m0/s1
AuxInfo1/1/N:13,16,15,14,26,29,28,27,35,38,37,36,31,44,43,42,21,50,49,48,8,56,55,54,6,62,61,60,19,68,67,66,4,72,71,2,74,17,73,69,1,70,65,63,3,64,57,18,59,58,51,5,53,52,45,7,47,46,39,20,41,40,32,30,34,33,23,22,25,24,80,79,76,75,78,77,83,82,81,10,9,12,11,90,85,84,87,86,89,92,88,91,94,93,100,99,98,97,96,95,102,101/E:(89,90)(91,92)/F:13,16,15,14,26,29,28,27,35,38,37,36,31,44,43,42,21,50,49,48,8,56,55,54,6,62,61,60,19,68,67,66,4,72,71,2,74,17,73,69,1,70,65,63,3,64,57,18,59,58,51,5,53,52,45,7,47,46,39,20,41,40,32,30,34,33,23,22,25,24,80,79,76,75,78,77,83,82,81,10,9,12,11,90,85,84,87,86,92,89,91,88,94,93,100,99,98,97,96,95,102,101/rA:256cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20s22;s21;s23;s24;s25;s26s31;s27;s28;s29;s32;s33;s34;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60s65;s61;s62;s63;s64;s67s69;s68;s70;s72s73;;;;;;;s75s77;s76s78;s79s80;d9;d10;d11;d12;;;s83;;;s9s75;s10s76;s11s81;s12s82;s77;s78;s79;s80;d88s91s97s99;d89s92s98s100;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;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;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-18,-6,0;-8.634,.634,0;-16.366,-8.366,0;7,3.4641,0;-16.366,-23.366,0;-35,-6,0;-8.634,19.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-19,-6,0;-8.634,1.634,0;-16.366,-9.366,0;6,3.4641,0;-16.366,-22.366,0;-34,-6,0;-8.634,18.634,0;-5,-1.7321,0;4,3.4641,0;-20,-6,0;-8.634,2.634,0;-16.366,-10.366,0;5,3.4641,0;-16.366,-21.366,0;-33,-6,0;-8.634,17.634,0;-21,-6,0;-8.634,3.634,0;-16.366,-11.366,0;-16.366,-20.366,0;-32,-6,0;-8.634,16.634,0;-22,-6,0;-8.634,4.634,0;-16.366,-12.366,0;-16.366,-19.366,0;-31,-6,0;-8.634,15.634,0;-23,-6,0;-8.634,5.634,0;-16.366,-13.366,0;-16.366,-18.366,0;-30,-6,0;-8.634,14.634,0;-24,-6,0;-8.634,6.634,0;-16.366,-14.366,0;-16.366,-17.366,0;-29,-6,0;-8.634,13.634,0;-25,-6,0;-8.634,7.634,0;-16.366,-15.366,0;-16.366,-16.366,0;-28,-6,0;-8.634,12.634,0;-26,-6,0;-8.634,8.634,0;-27,-6,0;-8.634,11.634,0;-8.634,9.634,0;-8.634,10.634,0;-8.5,-.866,0;-16.5,-6.866,0;-10.5,-.866,0;-14.5,-6.866,0;-12.5,-2.866,0;-12.5,-4.866,0;-9.5,-.866,0;-15.5,-6.866,0;-12.5,-3.866,0;-7.5,-2.5981,0;-17.5,-5.134,0;-7.7679,.134,0;-17.232,-7.866,0;-12.5,.134,0;-12.5,-7.866,0;-13.5,-3.866,0;-13.5,-.866,0;-11.5,-6.866,0;-7.5,-.866,0;-17.5,-6.866,0;-9.5,.134,0;-15.5,-7.866,0;-11.5,-.866,0;-13.5,-6.866,0;-12.5,-1.866,0;-12.5,-5.866,0;-12.5,-.866,0;-12.5,-6.866,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-16.866,-23.366,0;-15.866,-23.366,0;-16.366,-23.866,0;-35,-5.5,0;-35,-6.5,0;-35.5,-6,0;-8.134,19.634,0;-9.134,19.634,0;-8.634,20.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-19,-5.5,0;-19,-6.5,0;-8.134,1.634,0;-9.134,1.634,0;-16.866,-9.366,0;-15.866,-9.366,0;6,3.9641,0;6,2.9641,0;-15.866,-22.366,0;-16.866,-22.366,0;-34,-6.5,0;-34,-5.5,0;-9.134,18.634,0;-8.134,18.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-20,-5.5,0;-20,-6.5,0;-8.134,2.634,0;-9.134,2.634,0;-16.866,-10.366,0;-15.866,-10.366,0;5,3.9641,0;5,2.9641,0;-15.866,-21.366,0;-16.866,-21.366,0;-33,-6.5,0;-33,-5.5,0;-9.134,17.634,0;-8.134,17.634,0;-21,-5.5,0;-21,-6.5,0;-8.134,3.634,0;-9.134,3.634,0;-16.866,-11.366,0;-15.866,-11.366,0;-15.866,-20.366,0;-16.866,-20.366,0;-32,-6.5,0;-32,-5.5,0;-9.134,16.634,0;-8.134,16.634,0;-22,-5.5,0;-22,-6.5,0;-8.134,4.634,0;-9.134,4.634,0;-16.866,-12.366,0;-15.866,-12.366,0;-15.866,-19.366,0;-16.866,-19.366,0;-31,-6.5,0;-31,-5.5,0;-9.134,15.634,0;-8.134,15.634,0;-23,-5.5,0;-23,-6.5,0;-8.134,5.634,0;-9.134,5.634,0;-16.866,-13.366,0;-15.866,-13.366,0;-15.866,-18.366,0;-16.866,-18.366,0;-30,-6.5,0;-30,-5.5,0;-9.134,14.634,0;-8.134,14.634,0;-24,-5.5,0;-24,-6.5,0;-8.134,6.634,0;-9.134,6.634,0;-16.866,-14.366,0;-15.866,-14.366,0;-15.866,-17.366,0;-16.866,-17.366,0;-29,-6.5,0;-29,-5.5,0;-9.134,13.634,0;-8.134,13.634,0;-25,-5.5,0;-25,-6.5,0;-8.134,7.634,0;-9.134,7.634,0;-16.866,-15.366,0;-15.866,-15.366,0;-15.866,-16.366,0;-16.866,-16.366,0;-28,-6.5,0;-28,-5.5,0;-9.134,12.634,0;-8.134,12.634,0;-26,-5.5,0;-26,-6.5,0;-8.134,8.634,0;-9.134,8.634,0;-27,-6.5,0;-27,-5.5,0;-9.134,11.634,0;-8.134,11.634,0;-8.134,9.634,0;-9.134,9.634,0;-9.134,10.634,0;-8.134,10.634,0;-8.5,-1.366,0;-8.5,-.366,0;-16.5,-6.366,0;-16.5,-7.366,0;-10.5,-.366,0;-10.5,-1.366,0;-14.5,-7.366,0;-14.5,-6.366,0;-12,-2.866,0;-13,-2.866,0;-13,-4.866,0;-12,-4.866,0;-9.5,-1.366,0;-15.5,-6.366,0;-12,-3.866,0;-13.75,-3.433,0;-13.75,-.433,0;-11.25,-7.299,0;
DuplicatesChEBI186596_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186596_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186596_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186596_s0.sdf