CompChem-Database: details for selected entry

ChEBI186585_s0 (101100)

FormulaC79H148O17P2
MW1431.98
InChIKeyXWKPSRFWDUSJKH-IBDNXBFDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms246
Number_Heavy_Atoms98
Number_Rings0
Number_Bonds245
Rotat_Bonds84
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP25.86
logP23.1183
PSA256.57
MR410.737
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1150.67822
PM7_Total_Energy_ev-17084.9874
PM7_Electronic_Energy_ev-340373.95285
PM7_Dipole_Debye8.26681
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.516
PM7_LUMO_Energy_ev-0.474
PM7_COSMO_Area_square_ang1162.94
PM7_COSMO_Volue_cubic_ang2154.28
PM7_Electron_Affinity_ev0.474
PM7_Ionization_Energy_ev9.516
PM7_Energy_Gap_ev9.042
PM7_Global_Hardness_ev4.521
PM7_Global_Softness_ev0.22119000221190002
PM7_Chemical_Potential_ev-4.995
PM7_Electronigativity_ev4.995
PM7_Back_Donation_Energy_ev-1.13025
PM7_Electrophilicity_ev2.7593480424684804
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-3-[[(2~{R})-2-hexadecanoyloxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-ethyl] octadecanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC)O)O)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22,26,33-34,36-37,73-75,80H,5-21,23-25,27-32,35,38-72H2,1-4H3,(H,85,86)(H,87,88)/f/h85,87H
InChI_3D1S/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22,26,33-34,36-37,73-75,80H,5-21,23-25,27-32,35,38-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,36-33-,37-34-/t73-,74+,75+/m0/s1
AuxInfo1/1/N:12,11,14,13,25,24,27,26,37,36,39,38,47,28,49,48,52,16,56,55,42,3,60,59,31,1,64,63,19,15,68,67,6,2,70,5,4,69,65,18,17,66,30,29,62,61,41,40,58,57,51,50,54,53,44,43,46,45,33,32,35,34,21,20,23,22,76,75,72,71,74,73,79,78,77,8,7,10,9,86,81,80,83,82,85,88,84,87,90,89,96,95,94,93,92,91,98,97/E:(85,86)(87,88)/F:12,11,14,13,25,24,27,26,37,36,39,38,47,28,49,48,52,16,56,55,42,3,60,59,31,1,64,63,19,15,68,67,6,2,70,5,4,69,65,18,17,66,30,29,62,61,41,40,58,57,51,50,54,53,44,43,46,45,33,32,35,34,21,20,23,22,76,75,72,71,74,73,79,78,77,8,7,10,9,86,81,80,83,82,88,85,87,84,90,89,96,95,94,93,92,91,98,97/rA:246cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24s28;s25;s26;s27;s29;s30;s31;s32;s33;s34;s35;s37;s38;s39;s40s43;s41s44;s42s47;s45;s46;s48;s49;s53;s54;s55;s56;s57;s58;s59;s60;s62;s61;s63s65;s64;s66;s68s69;;;;;;;s71s73;s72s74;s75s76;d7;d8;d9;d10;;;s79;;;s7s71;s8s72;s9s77;s10s78;s73;s74;s75;s76;d84s87s93s95;d85s88s94s96;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s78;s79;s86;s87;s88;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;26.5,6.866,0;27,7.7321,0;7.5,2.5981,0;18.5,6.866,0;9.134,.2321,0;16.866,9.2321,0;2,-5.1962,0;35,7.7321,0;16.866,24.2321,0;9.134,-16.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;25.5,6.866,0;28,7.7321,0;6.5,2.5981,0;19.5,6.866,0;9.134,-.7679,0;16.866,10.2321,0;1.5,-4.3301,0;34,7.7321,0;16.866,23.2321,0;9.134,-15.7679,0;.5,-2.5981,0;1.5,2.5981,0;24.5,6.866,0;29,7.7321,0;5.5,2.5981,0;20.5,6.866,0;9.134,-1.7679,0;16.866,11.2321,0;1,-3.4641,0;33,7.7321,0;16.866,22.2321,0;9.134,-14.7679,0;2.5,2.5981,0;23.5,6.866,0;30,7.7321,0;4.5,2.5981,0;21.5,6.866,0;9.134,-2.7679,0;16.866,12.2321,0;32,7.7321,0;16.866,21.2321,0;9.134,-13.7679,0;3.5,2.5981,0;22.5,6.866,0;31,7.7321,0;9.134,-3.7679,0;16.866,13.2321,0;16.866,20.2321,0;9.134,-12.7679,0;9.134,-4.7679,0;16.866,14.2321,0;16.866,19.2321,0;9.134,-11.7679,0;9.134,-5.7679,0;16.866,15.2321,0;16.866,18.2321,0;9.134,-10.7679,0;16.866,16.2321,0;9.134,-6.7679,0;16.866,17.2321,0;9.134,-9.7679,0;9.134,-7.7679,0;9.134,-8.7679,0;9,1.7321,0;17,7.7321,0;11,1.7321,0;15,7.7321,0;13,3.7321,0;13,5.7321,0;10,1.7321,0;16,7.7321,0;13,4.7321,0;8,3.4641,0;18,6,0;8.268,.7321,0;17.7321,8.7321,0;13,.7321,0;13,8.7321,0;14,4.7321,0;14,1.7321,0;12,7.7321,0;8,1.7321,0;18,7.7321,0;10,.7321,0;16,8.7321,0;12,1.7321,0;14,7.7321,0;13,2.7321,0;13,6.7321,0;13,1.7321,0;13,7.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;26.75,6.433,0;26.75,8.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;35,7.2321,0;35,8.2321,0;35.5,7.7321,0;17.366,24.2321,0;16.366,24.2321,0;16.866,24.7321,0;8.634,-16.7679,0;9.634,-16.7679,0;9.134,-17.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;25.5,7.366,0;25.5,6.366,0;28,7.2321,0;28,8.2321,0;6.5,3.0981,0;6.5,2.0981,0;19.5,6.366,0;19.5,7.366,0;8.634,-.7679,0;9.634,-.7679,0;17.366,10.2321,0;16.366,10.2321,0;1.933,-4.0801,0;1.067,-4.5801,0;34,8.2321,0;34,7.2321,0;16.366,23.2321,0;17.366,23.2321,0;9.634,-15.7679,0;8.634,-15.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;24.5,7.366,0;24.5,6.366,0;29,7.2321,0;29,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;20.5,6.366,0;20.5,7.366,0;8.634,-1.7679,0;9.634,-1.7679,0;17.366,11.2321,0;16.366,11.2321,0;1.433,-3.2141,0;.567,-3.7141,0;33,8.2321,0;33,7.2321,0;16.366,22.2321,0;17.366,22.2321,0;9.634,-14.7679,0;8.634,-14.7679,0;2.5,2.0981,0;2.5,3.0981,0;23.5,7.366,0;23.5,6.366,0;30,7.2321,0;30,8.2321,0;4.5,3.0981,0;4.5,2.0981,0;21.5,6.366,0;21.5,7.366,0;8.634,-2.7679,0;9.634,-2.7679,0;17.366,12.2321,0;16.366,12.2321,0;32,8.2321,0;32,7.2321,0;16.366,21.2321,0;17.366,21.2321,0;9.634,-13.7679,0;8.634,-13.7679,0;3.5,2.0981,0;3.5,3.0981,0;22.5,7.366,0;22.5,6.366,0;31,7.2321,0;31,8.2321,0;8.634,-3.7679,0;9.634,-3.7679,0;17.366,13.2321,0;16.366,13.2321,0;16.366,20.2321,0;17.366,20.2321,0;9.634,-12.7679,0;8.634,-12.7679,0;8.634,-4.7679,0;9.634,-4.7679,0;17.366,14.2321,0;16.366,14.2321,0;16.366,19.2321,0;17.366,19.2321,0;9.634,-11.7679,0;8.634,-11.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;17.366,15.2321,0;16.366,15.2321,0;16.366,18.2321,0;17.366,18.2321,0;9.634,-10.7679,0;8.634,-10.7679,0;17.366,16.2321,0;16.366,16.2321,0;8.634,-6.7679,0;9.634,-6.7679,0;16.366,17.2321,0;17.366,17.2321,0;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DuplicatesChEBI186585_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186585_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186585_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186585_s0.sdf