CompChem-Database: details for selected entry

ChEBI186580_s0 (101095)

FormulaC77H144O17P2
MW1403.92
InChIKeyKGWFLVJITKGZPK-LAJYSWHRNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms240
Number_Heavy_Atoms96
Number_Rings0
Number_Bonds239
Rotat_Bonds82
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP24.87
logP22.3381
PSA256.57
MR401.123
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1136.27562
PM7_Total_Energy_ev-16785.1869
PM7_Electronic_Energy_ev-327512.79838
PM7_Dipole_Debye4.67288
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.51
PM7_LUMO_Energy_ev-0.514
PM7_COSMO_Area_square_ang1202.72
PM7_COSMO_Volue_cubic_ang2027.1
PM7_Electron_Affinity_ev0.514
PM7_Ionization_Energy_ev9.51
PM7_Energy_Gap_ev8.996
PM7_Global_Hardness_ev4.498
PM7_Global_Softness_ev0.2223210315695865
PM7_Chemical_Potential_ev-5.012
PM7_Electronigativity_ev5.012
PM7_Back_Donation_Energy_ev-1.1245
PM7_Electrophilicity_ev2.792368163628279
OPENEYE_Name[(1~{R})-1-(hexadecanoyloxymethyl)-2-[[(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-ethyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=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)CCCCCCCCCCCCCCC
InChI1/C77H144O17P2/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/h21,25,33-36,71-73,78H,5-20,22-24,26-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/f/h83,85H
InChI_3D1S/C77H144O17P2/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/h21,25,33-36,71-73,78H,5-20,22-24,26-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,35-33-,36-34-/t71-,72-,73-/m1/s1
AuxInfo1/1/N:11,12,13,14,24,25,26,27,36,37,38,39,28,47,48,49,16,52,55,56,3,42,59,60,1,31,63,64,15,19,67,68,2,6,4,5,65,66,17,18,61,62,29,30,57,58,40,41,53,54,50,51,43,44,45,46,32,33,34,35,20,21,22,23,73,74,69,70,71,72,77,75,76,7,8,9,10,84,78,79,80,81,82,85,83,86,87,88,93,94,91,92,89,90,95,96/E:(83,84)(85,86)/F:11,12,13,14,24,25,26,27,36,37,38,39,28,47,48,49,16,52,55,56,3,42,59,60,1,31,63,64,15,19,67,68,2,6,4,5,65,66,17,18,61,62,29,30,57,58,40,41,53,54,50,51,43,44,45,46,32,33,34,35,20,21,22,23,73,74,69,70,71,72,77,75,76,7,8,9,10,84,78,79,80,81,85,82,86,83,87,88,93,94,91,92,89,90,95,96/rA:240cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40s45;s41s46;s42s47;s43;s44;s48;s49;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63s65;s64s66;;;;;;;s69s71;s70s72;s73s74;d7;d8;d9;d10;;;s77;;;s7s69;s8s70;s9s75;s10s76;s71;s72;s73;s74;d82s85s91s93;d83s86s92s94;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;s76;s77;s84;s85;s86;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-7.8039,27.2487,0;-8.8039,27.2487,0;-8.5981,9.8923,0;-1.2058,19.0885,0;-6,8.6603,0;-3.8039,20.3205,0;2,-5.1962,0;-12.8039,34.1769,0;-22.5981,10.8923,0;11.7846,26.5885,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.3039,26.3827,0;-9.3039,28.1147,0;-8.5981,10.8923,0;-.3398,19.5885,0;-5.5,7.7942,0;-4.3039,21.1865,0;1.5,-4.3301,0;-12.3039,33.3109,0;-21.5981,10.8923,0;10.9186,26.0885,0;.5,-2.5981,0;-3,3.4641,0;-6.8039,25.5167,0;-9.8039,28.9808,0;-9.5981,10.8923,0;.5263,20.0885,0;-5,6.9282,0;-4.8039,22.0526,0;1,-3.4641,0;-11.8039,32.4449,0;-20.5981,10.8923,0;10.0525,25.5885,0;-3.5,4.3301,0;-6.3039,24.6506,0;-10.3039,29.8468,0;-10.5981,10.8923,0;1.3923,20.5885,0;-4.5,6.0622,0;-5.3039,22.9186,0;-11.3039,31.5788,0;-19.5981,10.8923,0;9.1865,25.0885,0;-4,5.1962,0;-5.8039,23.7846,0;-10.8039,30.7128,0;-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;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-7.5539,27.6817,0;-9.0539,26.8157,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-12.3708,34.4269,0;-13.2369,33.9269,0;-13.0539,34.6099,0;-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;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-7.7369,26.1327,0;-6.8708,26.6327,0;-8.8708,28.3647,0;-9.7369,27.8647,0;-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;-12.7369,33.0609,0;-11.8708,33.5609,0;-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;-2.567,3.7141,0;-3.433,3.2141,0;-7.2369,25.2667,0;-6.3708,25.7667,0;-9.3708,29.2308,0;-10.2369,28.7308,0;-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;-12.2369,32.1949,0;-11.3708,32.6949,0;-20.5981,11.3923,0;-20.5981,10.3923,0;9.8025,26.0215,0;10.3025,25.1554,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.7369,24.4006,0;-5.8708,24.9006,0;-9.8708,30.0968,0;-10.7369,29.5968,0;-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;-11.7369,31.3288,0;-10.8708,31.8288,0;-19.5981,11.3923,0;-19.5981,10.3923,0;8.9365,25.5215,0;9.4365,24.6554,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.2369,23.5346,0;-5.3708,24.0346,0;-10.3708,30.9628,0;-11.2369,30.4628,0;-11.598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DuplicatesChEBI186580_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186580_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186580_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186580_s0.sdf