CompChem-Database: details for selected entry

ChEBI186583_s0_p0 (101096)

FormulaC77H142O17P2
MW1401.91
InChIKeyYBUHXSOPQSREOE-LAJYSWHRNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms238
Number_Heavy_Atoms96
Number_Rings0
Number_Bonds237
Rotat_Bonds81
Unbranched_Chain17
Chiral_Centers2
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP24.22
logP22.1141
PSA256.57
MR400.649
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1118.69397
PM7_Total_Energy_ev-16757.32425
PM7_Electronic_Energy_ev-327948.51363
PM7_Dipole_Debye7.75878
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.393
PM7_LUMO_Energy_ev-0.398
PM7_COSMO_Area_square_ang1123.86
PM7_COSMO_Volue_cubic_ang2020.56
PM7_Electron_Affinity_ev0.398
PM7_Ionization_Energy_ev9.393
PM7_Energy_Gap_ev8.995
PM7_Global_Hardness_ev4.4975
PM7_Global_Softness_ev0.22234574763757642
PM7_Chemical_Potential_ev-4.8955
PM7_Electronigativity_ev4.8955
PM7_Back_Donation_Energy_ev-1.124375
PM7_Electrophilicity_ev2.664360227904391
OPENEYE_Name[(1~{R})-1-(hexadecanoyloxymethyl)-2-[[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-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
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)/f/h83,85H
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:13,14,15,16,27,28,29,30,39,40,41,42,31,32,49,50,19,20,55,56,5,6,59,60,1,2,63,64,17,18,67,68,3,4,7,8,65,66,21,22,61,62,33,34,57,58,43,44,53,54,51,52,45,46,47,48,35,36,37,38,23,24,25,26,73,74,69,70,71,72,77,75,76,9,10,11,12,84,78,79,80,81,85,82,86,83,87,88,93,94,91,92,89,90,95,96/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)(83,85)(84,86)(87,88)(89,90)(91,92)(93,94)(95,96)/rA:238cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s85;s86;/rC:;-9.8039,28.9808,0;-1,1.7321,0;-8.8039,27.2487,0;-.5,-.866,0;-10.8039,28.9808,0;-2,1.7321,0;-7.8039,27.2487,0;-8.5981,9.8923,0;-1.2058,19.0885,0;-6,8.6603,0;-3.8039,20.3205,0;2,-5.1962,0;-13.3039,33.3109,0;-22.5981,10.8923,0;11.7846,26.5885,0;-.5,.866,0;-9.3039,28.1147,0;0,-1.7321,0;-11.3039,29.8468,0;-2.5,2.5981,0;-7.3039,26.3827,0;-8.5981,10.8923,0;-.3398,19.5885,0;-5.5,7.7942,0;-4.3039,21.1865,0;1.5,-4.3301,0;-12.8039,32.4449,0;-21.5981,10.8923,0;10.9186,26.0885,0;.5,-2.5981,0;-11.8039,30.7128,0;-3,3.4641,0;-6.8039,25.5167,0;-9.5981,10.8923,0;.5263,20.0885,0;-5,6.9282,0;-4.8039,22.0526,0;1,-3.4641,0;-12.3039,31.5788,0;-20.5981,10.8923,0;10.0525,25.5885,0;-3.5,4.3301,0;-6.3039,24.6506,0;-10.5981,10.8923,0;1.3923,20.5885,0;-4.5,6.0622,0;-5.3039,22.9186,0;-19.5981,10.8923,0;9.1865,25.0885,0;-4,5.1962,0;-5.8039,23.7846,0;-11.5981,10.8923,0;2.2583,21.0885,0;-18.5981,10.8923,0;8.3205,24.5885,0;-12.5981,10.8923,0;3.1243,21.5885,0;-17.5981,10.8923,0;7.4545,24.0885,0;-13.5981,10.8923,0;3.9904,22.0885,0;-16.5981,10.8923,0;6.5884,23.5885,0;-14.5981,10.8923,0;4.8564,22.5885,0;-15.5981,10.8923,0;5.7224,23.0885,0;-6.866,9.8923,0;-2.9378,19.0885,0;-5.134,10.8923,0;-4.6699,18.0885,0;-4.4019,13.6244,0;-5.4019,15.3564,0;-6,10.3923,0;-3.8039,18.5885,0;-4.9019,14.4904,0;-9.4641,9.3923,0;-1.2058,18.0885,0;-7,8.6603,0;-2.8039,20.3205,0;-2.9019,11.0263,0;-6.9019,17.9545,0;-4.0359,14.9904,0;-2.5359,12.3923,0;-7.268,16.5885,0;-7.732,9.3923,0;-2.0718,19.5885,0;-5.5,9.5263,0;-4.3039,19.4545,0;-4.268,11.3923,0;-5.5359,17.5885,0;-3.9019,12.7583,0;-5.9019,16.2224,0;-3.4019,11.8923,0;-6.4019,17.0885,0;.5,0,0;-9.5539,29.4138,0;-.75,2.1651,0;-9.0539,26.8157,0;-1,-.866,0;-11.0539,28.5478,0;-2.25,1.299,0;-7.5539,27.6817,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-12.8708,33.5609,0;-13.7369,33.0609,0;-13.5539,33.7439,0;-22.5981,10.3923,0;-22.5981,11.3923,0;-23.0981,10.8923,0;12.0346,26.1554,0;11.5346,27.0215,0;12.2176,26.8385,0;-.067,1.116,0;-.933,.616,0;-9.7369,27.8647,0;-8.8708,28.3647,0;.433,-1.4821,0;-.433,-1.9821,0;-10.8708,30.0968,0;-11.7369,29.5968,0;-2.067,2.8481,0;-2.933,2.3481,0;-7.7369,26.1327,0;-6.8708,26.6327,0;-8.5981,11.3923,0;-8.0981,10.8923,0;-.0898,19.1554,0;-.5898,20.0215,0;-5.933,7.5442,0;-5.067,8.0442,0;-3.8708,21.4365,0;-4.7369,20.9365,0;1.933,-4.0801,0;1.067,-4.5801,0;-13.2369,32.1949,0;-12.3708,32.6949,0;-21.5981,11.3923,0;-21.5981,10.3923,0;10.6686,26.5215,0;11.1686,25.6554,0;.067,-2.8481,0;.933,-2.3481,0;-11.3708,30.9628,0;-12.2369,30.4628,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.2369,25.2667,0;-6.3708,25.7667,0;-9.5981,10.3923,0;-9.5981,11.3923,0;.7763,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DuplicatesChEBI186583_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186583_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186583_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186583_s0_p0.sdf