CompChem-Database: details for selected entry

ChEBI186586_s0 (101101)

FormulaC75H142O17P2
MW1377.88
InChIKeyUMGKKHKOBCUCDP-IHYNEFTBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms236
Number_Heavy_Atoms94
Number_Rings0
Number_Bonds235
Rotat_Bonds81
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP24.95
logP21.7819
PSA256.57
MR391.983
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1151.19238
PM7_Total_Energy_ev-16512.71182
PM7_Electronic_Energy_ev-320164.92517
PM7_Dipole_Debye5.52323
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.676
PM7_LUMO_Energy_ev-0.642
PM7_COSMO_Area_square_ang1095.93
PM7_COSMO_Volue_cubic_ang2018.1
PM7_Electron_Affinity_ev0.642
PM7_Ionization_Energy_ev9.676
PM7_Energy_Gap_ev9.034
PM7_Global_Hardness_ev4.517
PM7_Global_Softness_ev0.22138587558113793
PM7_Chemical_Potential_ev-5.159
PM7_Electronigativity_ev5.159
PM7_Back_Donation_Energy_ev-1.12925
PM7_Electrophilicity_ev2.946123644011512
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-3-[[(2~{R})-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-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)CCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)O)O)O)COC(=O)CCCCCCCCCCCCCCC
InChI1/C75H142O17P2/c1-5-9-13-17-21-25-29-33-34-38-42-46-50-54-58-62-75(80)92-71(66-86-73(78)60-56-52-48-44-40-36-31-27-23-19-15-11-7-3)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-37-32-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h21,25,33-34,69-71,76H,5-20,22-24,26-32,35-68H2,1-4H3,(H,81,82)(H,83,84)/f/h81,83H
InChI_3D1S/C75H142O17P2/c1-5-9-13-17-21-25-29-33-34-38-42-46-50-54-58-62-75(80)92-71(66-86-73(78)60-56-52-48-44-40-36-31-27-23-19-15-11-7-3)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-37-32-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h21,25,33-34,69-71,76H,5-20,22-24,26-32,35-68H2,1-4H3,(H,81,82)(H,83,84)/b25-21-,34-33-/t69-,70+,71+/m0/s1
AuxInfo1/1/N:9,11,10,12,20,22,21,23,30,32,31,33,24,40,39,41,14,47,46,48,3,53,52,54,1,59,58,60,13,65,64,66,2,4,62,61,63,15,56,55,57,25,50,49,51,34,44,43,45,42,36,35,38,37,27,26,29,28,17,16,19,18,72,71,68,67,70,69,75,74,73,6,5,8,7,82,77,76,79,78,81,84,80,83,86,85,92,91,90,89,88,87,94,93/E:(81,82)(83,84)/F:9,11,10,12,20,22,21,23,30,32,31,33,24,40,39,41,14,47,46,48,3,53,52,54,1,59,58,60,13,65,64,66,2,4,62,61,63,15,56,55,57,25,50,49,51,34,44,43,45,42,36,35,38,37,27,26,29,28,17,16,19,18,72,71,68,67,70,69,75,74,73,6,5,8,7,82,77,76,79,78,84,81,83,80,86,85,92,91,90,89,88,87,94,93/rA:236cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s59s62;s60s63;;;;;;;s67s69;s68s70;s71s72;d5;d6;d7;d8;;;s75;;;s5s67;s6s68;s7s73;s8s74;s69;s70;s71;s72;d80s83s89s91;d81s84s90s92;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;s74;s75;s82;s83;s84;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8.5981,9.8923,0;-1.2058,19.0885,0;-6,8.6603,0;-3.8039,20.3205,0;2,-5.1962,0;-22.5981,10.8923,0;11.7846,26.5885,0;-11.3039,33.3109,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-8.5981,10.8923,0;-.3398,19.5885,0;-5.5,7.7942,0;-4.3039,21.1865,0;1.5,-4.3301,0;-21.5981,10.8923,0;10.9186,26.0885,0;-10.8039,32.4449,0;.5,-2.5981,0;-3,3.4641,0;-9.5981,10.8923,0;.5263,20.0885,0;-5,6.9282,0;-4.8039,22.0526,0;1,-3.4641,0;-20.5981,10.8923,0;10.0525,25.5885,0;-10.3039,31.5788,0;-3.5,4.3301,0;-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;-9.8039,30.7128,0;-4,5.1962,0;-11.5981,10.8923,0;2.2583,21.0885,0;-5.8039,23.7846,0;-18.5981,10.8923,0;8.3205,24.5885,0;-9.3039,29.8468,0;-12.5981,10.8923,0;3.1243,21.5885,0;-6.3039,24.6506,0;-17.5981,10.8923,0;7.4545,24.0885,0;-8.8039,28.9808,0;-13.5981,10.8923,0;3.9904,22.0885,0;-6.8039,25.5167,0;-16.5981,10.8923,0;6.5884,23.5885,0;-8.3039,28.1147,0;-14.5981,10.8923,0;4.8564,22.5885,0;-7.3039,26.3827,0;-15.5981,10.8923,0;5.7224,23.0885,0;-7.8039,27.2487,0;-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;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-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;-10.8708,33.5609,0;-11.7369,33.0609,0;-11.5539,33.7439,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-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;-21.5981,11.3923,0;-21.5981,10.3923,0;10.6686,26.5215,0;11.1686,25.6554,0;-11.2369,32.1949,0;-10.3708,32.6949,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-9.5981,10.3923,0;-9.5981,11.3923,0;.7763,19.6554,0;.2763,20.5215,0;-5.433,6.6782,0;-4.567,7.1782,0;-4.3708,22.3026,0;-5.2369,21.8026,0;1.433,-3.2141,0;.567,-3.7141,0;-20.5981,11.3923,0;-20.5981,10.3923,0;9.8025,26.0215,0;10.3025,25.1554,0;-10.7369,31.3288,0;-9.8708,31.8288,0;-3.067,4.5801,0;-3.933,4.0801,0;-10.5981,10.3923,0;-10.5981,11.3923,0;1.6423,20.1554,0;1.1423,21.0215,0;-4.933,5.8122,0;-4.067,6.3122,0;-4.8708,23.1686,0;-5.7369,22.6686,0;-19.5981,11.3923,0;-19.5981,10.3923,0;8.9365,25.5215,0;9.4365,24.6554,0;-10.2369,30.4628,0;-9.3708,30.9628,0;-3.567,5.4462,0;-4.433,4.9462,0;-11.5981,10.3923,0;-11.5981,11.3923,0;2.5083,20.6554,0;2.0083,21.5215,0;-5.3708,24.0346,0;-6.2369,23.5346,0;-18.5981,11.3923,0;-18.5981,10.3923,0;8.0705,25.0215,0;8.5705,24.1554,0;-9.7369,29.5968,0;-8.8708,30.0968,0;-12.5981,10.3923,0;-12.5981,11.3923,0;3.3743,21.1554,0;2.8743,22.0215,0;-5.8708,24.9006,0;-6.7369,24.4006,0;-17.5981,11.3923,0;-17.5981,10.3923,0;7.2045,24.5215,0;7.7045,23.6554,0;-9.2369,28.730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DuplicatesChEBI186586_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186586_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186586_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186586_s0.sdf