CompChem-Database: details for selected entry

ChEBI186583_s0_p7 (101097)

FormulaC77H140O17P2
MW1399.89
InChIKeyYBUHXSOPQSREOE-VQEHENFONA-L
Entry_Date2023-11-01
Net_Charge-2
Number_Atoms238
Number_Heavy_Atoms96
Number_Rings0
Number_Bonds237
Rotat_Bonds81
Unbranched_Chain17
Chiral_Centers2
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors1
OpenEye_HB_Acceptors9
Lipinski_HB_Donors1
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP22.89
logP22.1141
PSA256.57
MR400.649
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1165.75913
PM7_Total_Energy_ev-16733.13042
PM7_Electronic_Energy_ev-318445.1127
PM7_Dipole_Debye55.25087
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.518
PM7_LUMO_Energy_ev3.021
PM7_COSMO_Area_square_ang1152.15
PM7_COSMO_Volue_cubic_ang2022.79
PM7_Electron_Affinity_ev-3.021
PM7_Ionization_Energy_ev3.518
PM7_Energy_Gap_ev6.539
PM7_Global_Hardness_ev3.2695
PM7_Global_Softness_ev0.3058571647040832
PM7_Chemical_Potential_ev-0.2485
PM7_Electronigativity_ev0.2485
PM7_Back_Donation_Energy_ev-0.817375
PM7_Electrophilicity_ev0.00944368404954886
OPENEYE_Name[3-[[(2~{R})-3-hexadecanoyloxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-2-hydroxy-propyl] [(2~{R})-3-hexadecanoyloxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)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
InChI1/C77H142O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-36,71-73,78H,5-20,23-24,27-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/p-2/fC77H140O17P2/q-2
InChI_3D1S/C77H142O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-36,71-73,78H,5-20,23-24,27-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,26-22-,35-33-,36-34-/t72-,73-/m1/s1
AuxInfo1/1/N:13,14,15,16,27,28,29,30,39,40,41,42,31,32,49,50,19,20,55,56,5,6,59,60,1,2,63,64,17,18,67,68,3,4,7,8,65,66,21,22,61,62,33,34,57,58,43,44,53,54,51,52,45,46,47,48,35,36,37,38,23,24,25,26,73,74,69,70,71,72,77,75,76,9,10,11,12,84,78,79,80,81,82,85,83,86,87,88,93,94,91,92,89,90,95,96/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(72,73)(74,75)(76,77)(79,80)(81,82)(83,84,85,86)(87,88)(89,90)(91,92)(93,94)(95,96)/gE:(1,2)/F:m/E:m/rA:236cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOO-O-OOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27s31;s28s32;s29;s30;s33;s34;s35;s36;s37;s38;s41;s42;s43s47;s44s48;s45;s46;s49;s50;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63s65;s64s66;;;;;;;s69s71;s70s72;s73s74;d9;d10;d11;d12;;;s77;;;s9s69;s10s70;s11s75;s12s76;s71;s72;s73;s74;d82s85s91s93;d83s86s92s94;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;s76;s77;s84;/rC:;18,-8.5359,0;-1,1.7321,0;19,-10.2679,0;-.5,-.866,0;18.5,-7.6699,0;-.5,2.5981,0;18.5,-11.134,0;9.866,4.2321,0;8.134,-12.7679,0;7.5,2.5981,0;10.5,-11.134,0;2,-5.1962,0;23.5,-7.6699,0;9.866,19.2321,0;8.134,-27.7679,0;-.5,.866,0;18.5,-9.4019,0;0,-1.7321,0;19.5,-7.6699,0;.5,2.5981,0;17.5,-11.134,0;9.866,5.2321,0;8.134,-13.7679,0;6.5,2.5981,0;11.5,-11.134,0;1.5,-4.3301,0;22.5,-7.6699,0;9.866,18.2321,0;8.134,-26.7679,0;.5,-2.5981,0;20.5,-7.6699,0;1.5,2.5981,0;16.5,-11.134,0;9.866,6.2321,0;8.134,-14.7679,0;5.5,2.5981,0;12.5,-11.134,0;1,-3.4641,0;21.5,-7.6699,0;9.866,17.2321,0;8.134,-25.7679,0;2.5,2.5981,0;15.5,-11.134,0;9.866,7.2321,0;8.134,-15.7679,0;4.5,2.5981,0;13.5,-11.134,0;9.866,16.2321,0;8.134,-24.7679,0;3.5,2.5981,0;14.5,-11.134,0;9.866,8.2321,0;8.134,-16.7679,0;9.866,15.2321,0;8.134,-23.7679,0;9.866,9.2321,0;8.134,-17.7679,0;9.866,14.2321,0;8.134,-22.7679,0;9.866,10.2321,0;8.134,-18.7679,0;9.866,13.2321,0;8.134,-21.7679,0;9.866,11.2321,0;8.134,-19.7679,0;9.866,12.2321,0;8.134,-20.7679,0;9,2.7321,0;9,-11.2679,0;9,.7321,0;9,-9.2679,0;9,-3.2679,0;9,-5.2679,0;9,1.7321,0;9,-10.2679,0;9,-4.2679,0;10.7321,3.7321,0;7.268,-12.2679,0;8,3.4641,0;10,-12,0;10,-1.2679,0;8,-7.2679,0;8,-4.2679,0;8,-1.2679,0;10,-7.2679,0;9,3.7321,0;9,-12.2679,0;8,1.7321,0;10,-10.2679,0;9,-.2679,0;9,-8.2679,0;9,-2.2679,0;9,-6.2679,0;9,-1.2679,0;9,-7.2679,0;.5,0,0;17.5,-8.5359,0;-1.5,1.7321,0;19.5,-10.2679,0;-1,-.866,0;18.25,-7.2369,0;-.75,3.0311,0;18.75,-11.567,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;23.5,-8.1699,0;23.5,-7.1699,0;24,-7.6699,0;10.366,19.2321,0;9.366,19.2321,0;9.866,19.7321,0;7.634,-27.7679,0;8.634,-27.7679,0;8.134,-28.2679,0;-.933,.616,0;-.067,1.116,0;18.933,-9.1519,0;18.067,-9.6519,0;.433,-1.4821,0;-.433,-1.9821,0;19.5,-8.1699,0;19.5,-7.1699,0;.5,2.0981,0;.5,3.0981,0;17.5,-10.634,0;17.5,-11.634,0;10.366,5.2321,0;9.366,5.2321,0;7.634,-13.7679,0;8.634,-13.7679,0;6.5,3.0981,0;6.5,2.0981,0;11.5,-11.634,0;11.5,-10.634,0;1.933,-4.0801,0;1.067,-4.5801,0;22.5,-7.1699,0;22.5,-8.1699,0;9.366,18.2321,0;10.366,18.2321,0;8.634,-26.7679,0;7.634,-26.7679,0;.067,-2.8481,0;.933,-2.3481,0;20.5,-8.1699,0;20.5,-7.1699,0;1.5,2.0981,0;1.5,3.0981,0;16.5,-10.634,0;16.5,-11.634,0;10.366,6.2321,0;9.366,6.2321,0;7.634,-14.7679,0;8.634,-14.7679,0;5.5,3.0981,0;5.5,2.0981,0;12.5,-11.634,0;12.5,-10.634,0;1.433,-3.2141,0;.567,-3.7141,0;21.5,-7.1699,0;21.5,-8.1699,0;9.366,17.2321,0;10.366,17.2321,0;8.634,-25.7679,0;7.634,-25.7679,0;2.5,2.0981,0;2.5,3.0981,0;15.5,-10.634,0;15.5,-11.634,0;10.366,7.2321,0;9.366,7.2321,0;7.634,-15.7679,0;8.634,-15.7679,0;4.5,3.0981,0;4.5,2.0981,0;13.5,-11.634,0;13.5,-10.634,0;9.366,16.2321,0;10.366,16.2321,0;8.634,-24.7679,0;7.634,-24.7679,0;3.5,2.0981,0;3.5,3.0981,0;14.5,-10.634,0;14.5,-11.634,0;10.366,8.2321,0;9.366,8.2321,0;7.634,-16.7679,0;8.634,-16.7679,0;9.366,15.2321,0;10.366,15.2321,0;8.634,-23.7679,0;7.634,-23.7679,0;10.366,9.2321,0;9.366,9.2321,0;7.634,-17.7679,0;8.634,-17.7679,0;9.366,14.2321,0;10.366,14.2321,0;8.634,-22.7679,0;7.634,-22.7679,0;10.366,10.2321,0;9.366,10.2321,0;7.634,-18.7679,0;8.634,-18.7679,0;9.366,13.2321,0;10.366,13.2321,0;8.634,-21.7679,0;7.634,-21.7679,0;10.366,11.2321,0;9.366,11.2321,0;7.634,-19.7679,0;8.634,-19.7679,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DuplicatesChEBI186583_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186583_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186583_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186583_s0_p7.sdf