CompChem-Database: details for selected entry

ChEBI186590_s0 (101106)

FormulaC79H150O17P2
MW1433.99
InChIKeyYYWWDCRPMZSIMG-IBDNXBFDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms248
Number_Heavy_Atoms98
Number_Rings0
Number_Bonds247
Rotat_Bonds85
Unbranched_Chain19
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP26.92
logP23.3423
PSA256.57
MR411.211
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1173.79057
PM7_Total_Energy_ev-17112.811
PM7_Electronic_Energy_ev-328301.63898
PM7_Dipole_Debye4.99886
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.601
PM7_LUMO_Energy_ev-0.788
PM7_COSMO_Area_square_ang1224.48
PM7_COSMO_Volue_cubic_ang2020.88
PM7_Electron_Affinity_ev0.788
PM7_Ionization_Energy_ev9.601
PM7_Energy_Gap_ev8.813
PM7_Global_Hardness_ev4.4065
PM7_Global_Softness_ev0.22693747872461137
PM7_Chemical_Potential_ev-5.1945
PM7_Electronigativity_ev5.1945
PM7_Back_Donation_Energy_ev-1.101625
PM7_Electrophilicity_ev3.0617077328945874
OPENEYE_Name[(2~{R})-2-hexadecanoyloxy-3-[[(2~{S})-3-[[(2~{R})-3-hexadecanoyloxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propyl] icosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)O)O)O)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI1/C79H150O17P2/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/h22,26,34,37,73-75,80H,5-21,23-25,27-33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/f/h85,87H
InChI_3D1S/C79H150O17P2/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/h22,26,34,37,73-75,80H,5-21,23-25,27-33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,37-34-/t73-,74+,75+/m0/s1
AuxInfo1/1/N:12,9,10,11,23,20,21,22,33,30,31,32,41,24,39,40,48,14,46,47,54,3,52,53,60,1,58,59,66,13,64,65,68,2,70,69,4,67,61,63,62,15,55,56,57,25,49,50,51,34,43,44,45,42,35,36,38,37,26,27,29,28,16,17,19,18,76,75,71,72,74,73,79,78,77,5,6,8,7,86,80,81,83,82,85,88,84,87,89,90,96,95,94,93,92,91,98,97/E:(85,86)(87,88)/F:12,9,10,11,23,20,21,22,33,30,31,32,41,24,39,40,48,14,46,47,54,3,52,53,60,1,58,59,66,13,64,65,68,2,70,69,4,67,61,63,62,15,55,56,57,25,49,50,51,34,43,44,45,42,35,36,38,37,26,27,29,28,16,17,19,18,76,75,71,72,74,73,79,78,77,5,6,8,7,86,80,81,83,82,88,85,87,84,89,90,96,95,94,93,92,91,98,97/rA:248cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s58s61;s59s63;s60;s62;s66;s67;s68s69;;;;;;;s71s73;s72s74;s75s76;d5;d6;d7;d8;;;s79;;;s5s71;s6s72;s7s77;s8s78;s73;s74;s75;s76;d84s87s93s95;d85s88s94s96;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;s78;s79;s86;s87;s88;/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;9.866,-14.0359,0;31.5,10.3301,0;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;9.866,-13.0359,0;30.5,10.3301,0;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;9.866,-12.0359,0;29.5,10.3301,0;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;9.866,-11.0359,0;28.5,10.3301,0;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;9.866,-10.0359,0;27.5,10.3301,0;14.134,26.9641,0;9.866,-4.0359,0;14.134,16.9641,0;21.5,10.3301,0;9.866,-9.0359,0;26.5,10.3301,0;14.134,25.9641,0;9.866,-5.0359,0;14.134,17.9641,0;22.5,10.3301,0;9.866,-8.0359,0;25.5,10.3301,0;14.134,24.9641,0;9.866,-6.0359,0;14.134,18.9641,0;23.5,10.3301,0;9.866,-7.0359,0;24.5,10.3301,0;14.134,23.9641,0;14.134,19.9641,0;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;10.366,-14.0359,0;9.366,-14.0359,0;9.866,-14.5359,0;31.5,10.8301,0;31.5,9.8301,0;32,10.3301,0;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;9.366,-13.0359,0;10.366,-13.0359,0;30.5,9.8301,0;30.5,10.8301,0;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;9.366,-12.0359,0;10.366,-12.0359,0;29.5,9.8301,0;29.5,10.8301,0;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;9.366,-11.0359,0;10.366,-11.0359,0;28.5,9.8301,0;28.5,10.8301,0;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;9.366,-10.0359,0;10.366,-10.0359,0;27.5,9.8301,0;27.5,10.8301,0;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;9.366,-9.0359,0;10.366,-9.0359,0;26.5,9.8301,0;26.5,10.8301,0;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;9.366,-8.0359,0;10.366,-8.0359,0;25.5,9.8301,0;25.5,10.8301,0;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;14.63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DuplicatesChEBI186590_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186590_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186590_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186590_s0.sdf