CompChem-Database: details for selected entry

ChEBI186588_s0 (101104)

FormulaC79H146O17P2
MW1429.96
InChIKeyMFDVAVHNNHDCJJ-IBDNXBFDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms244
Number_Heavy_Atoms98
Number_Rings0
Number_Bonds243
Rotat_Bonds83
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP24.8
logP22.8943
PSA256.57
MR410.263
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1126.72811
PM7_Total_Energy_ev-17057.13038
PM7_Electronic_Energy_ev-340554.12111
PM7_Dipole_Debye3.51498
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.539
PM7_LUMO_Energy_ev-0.456
PM7_COSMO_Area_square_ang1126.38
PM7_COSMO_Volue_cubic_ang2083.4
PM7_Electron_Affinity_ev0.456
PM7_Ionization_Energy_ev9.539
PM7_Energy_Gap_ev9.083
PM7_Global_Hardness_ev4.5415
PM7_Global_Softness_ev0.2201915666629968
PM7_Chemical_Potential_ev-4.9975
PM7_Electronigativity_ev4.9975
PM7_Back_Donation_Energy_ev-1.135375
PM7_Electrophilicity_ev2.7496428768028185
OPENEYE_Name[(2~{R})-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-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)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=CCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC)O)O)O
InChI1/C79H146O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h22,26,33-38,73-75,80H,5-21,23-25,27-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/f/h85,87H
InChI_3D1S/C79H146O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h22,26,33-38,73-75,80H,5-21,23-25,27-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,36-33-,37-34-,38-35-/t73-,74+,75+/m0/s1
AuxInfo1/1/N:14,13,15,16,29,28,30,31,43,42,44,45,55,32,56,57,61,18,62,64,49,3,50,66,36,1,37,68,22,17,23,70,7,2,8,5,4,6,69,20,19,21,67,34,33,35,65,47,46,48,63,59,58,60,52,51,53,54,39,38,40,41,25,24,26,27,76,75,72,71,74,73,79,78,77,10,9,11,12,86,81,80,82,83,85,88,84,87,90,89,96,95,94,93,91,92,98,97/E:(85,86)(87,88)/F:14,13,15,16,29,28,30,31,43,42,44,45,55,32,56,57,61,18,62,64,49,3,50,66,36,1,37,68,22,17,23,70,7,2,8,5,4,6,69,20,19,21,67,34,33,35,65,47,46,48,63,59,58,60,52,51,53,54,39,38,40,41,25,24,26,27,76,75,72,71,74,73,79,78,77,10,9,11,12,86,81,80,82,83,88,85,87,84,90,89,96,95,94,93,91,92,98,97/rA:244cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s32;s29;s30;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s44;s45;s46s53;s47s51;s48s54;s49s55;s50s56;s52;s57;s63;s64;s65;s66;s67;s68s69;;;;;;;s71s73;s72s74;s75s76;d9;d10;d11;d12;;;s79;;;s9s71;s10s72;s11s78;s12s77;s73;s74;s75;s76;d84s87s93s95;d85s88s94s96;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;s75;s76;s76;s77;s78;s79;s86;s87;s88;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;5.7224,23.0885,0;-7.8039,27.2487,0;5.7224,24.0885,0;-8.8039,27.2487,0;-1.2058,19.0885,0;-8.5981,9.8923,0;-6,8.6603,0;-3.8039,20.3205,0;2,-5.1962,0;12.6506,28.0885,0;-12.8039,34.1769,0;-22.5981,10.8923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;4.8564,22.5885,0;-7.3039,26.3827,0;6.5885,24.5885,0;-9.3039,28.1147,0;-.3398,19.5885,0;-8.5981,10.8923,0;-5.5,7.7942,0;-4.3039,21.1865,0;1.5,-4.3301,0;11.7846,27.5885,0;-12.3039,33.3109,0;-21.5981,10.8923,0;.5,-2.5981,0;-3,3.4641,0;3.9904,22.0885,0;-6.8039,25.5167,0;7.4545,25.0885,0;-9.8039,28.9808,0;.5263,20.0885,0;-9.5981,10.8923,0;-5,6.9282,0;-4.8039,22.0526,0;1,-3.4641,0;10.9186,27.0885,0;-11.8039,32.4449,0;-20.5981,10.8923,0;-3.5,4.3301,0;3.1243,21.5885,0;-6.3039,24.6506,0;8.3205,25.5885,0;-10.3039,29.8468,0;1.3923,20.5885,0;-10.5981,10.8923,0;-4.5,6.0622,0;-5.3039,22.9186,0;10.0526,26.5885,0;-11.3039,31.5788,0;-19.5981,10.8923,0;-4,5.1962,0;2.2583,21.0885,0;-5.8039,23.7846,0;9.1865,26.0885,0;-10.8039,30.7128,0;-11.5981,10.8923,0;-18.5981,10.8923,0;-12.5981,10.8923,0;-17.5981,10.8923,0;-13.5981,10.8923,0;-16.5981,10.8923,0;-14.5981,10.8923,0;-15.5981,10.8923,0;-2.9378,19.0885,0;-6.866,9.8923,0;-4.6699,18.0885,0;-5.134,10.8923,0;-5.4019,15.3564,0;-4.4019,13.6244,0;-3.8039,18.5885,0;-6,10.3923,0;-4.9019,14.4904,0;-1.2058,18.0885,0;-9.4641,9.3923,0;-7,8.6603,0;-2.8039,20.3205,0;-6.9019,17.9545,0;-2.9019,11.0263,0;-5.768,13.9904,0;-7.268,16.5885,0;-2.5359,12.3923,0;-2.0718,19.5885,0;-7.732,9.3923,0;-5.5,9.5263,0;-4.3039,19.4545,0;-5.5359,17.5885,0;-4.268,11.3923,0;-5.9019,16.2224,0;-3.9019,12.7583,0;-6.4019,17.0885,0;-3.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;6.1554,22.8385,0;-7.5539,27.6817,0;5.2894,24.3385,0;-9.0539,26.8157,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.9006,27.6554,0;12.4006,28.5215,0;13.0836,28.3385,0;-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;-.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;4.6064,23.0215,0;5.1064,22.1554,0;-7.7369,26.1327,0;-6.8708,26.6327,0;6.8385,24.1554,0;6.3385,25.0215,0;-8.8708,28.3647,0;-9.7369,27.8647,0;-.0898,19.1554,0;-.5898,20.0215,0;-8.5981,11.3923,0;-8.0981,10.8923,0;-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;11.5346,28.0215,0;12.0346,27.1554,0;-12.7369,33.0609,0;-11.8708,33.5609,0;-21.5981,11.3923,0;-21.5981,10.3923,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;3.7404,22.5215,0;4.2404,21.6554,0;-7.2369,25.2667,0;-6.3708,25.7667,0;7.7045,24.6554,0;7.2045,25.5215,0;-9.3708,29.2308,0;-10.2369,28.7308,0;.7763,19.6554,0;.2763,20.5215,0;-9.5981,10.3923,0;-9.5981,11.3923,0;-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;10.6686,27.5215,0;11.1686,26.6554,0;-12.2369,32.1949,0;-11.3708,32.6949,0;-20.5981,11.3923,0;-20.5981,10.3923,0;-3.067,4.5801,0;-3.933,4.0801,0;2.8743,22.0215,0;3.3743,21.1554,0;-6.7369,24.4006,0;-5.8708,24.9006,0;8.5705,25.1554,0;8.0705,26.0215,0;-9.8708,30.0968,0;-10.7369,29.5968,0;1.6423,20.1554,0;1.1423,21.0215,0;-10.5981,10.3923,0;-10.5981,11.3923,0;-4.933,5.8122,0;-4.067,6.3122,0;-4.8708,23.1686,0;-5.7369,22.6686,0;9.8026,27.0215,0;10.3026,26.1554,0;-11.7369,31.3288,0;-10.8708,31.8288,0;-19.5981,11.3923,0;-19.5981,10.3923,0;-3.567,5.4462,0;-4.433,4.9462,0;2.0083,21.5215,0;2.5083,20.6554,0;-6.2369,23.5346,0;-5.3708,24.0346,0;9.4365,25.6554,0;8.9365,26.5215,0;-10.3708,30.9628,0;-11.2369,30.4628,0;-11.5981,10.3923,0;-11.5981,11.3923,0;-18.5981,11.3923,0;-18.5981,10.3923,0;-12.5981,10.3923,0;-12.5981,11.3923,0;-17.5981,11.3923,0;-17.5981,10.3923,0;-13.5981,10.3923,0;-13.5981,11.3923,0;-16.5981,11.3923,0;-16.5981,10.3923,0;-14.5981,10.3923,0;-14.5981,11.3923,0;-15.5981,11.3923,0;-15.5981,10.3923,0;-2.6878,18.6554,0;-3.1878,19.5215,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.9199,18.5215,0;-4.4199,17.6554,0;-4.884,10.4593,0;-5.384,11.3253,0;-4.9689,15.6064,0;-5.8349,15.1064,0;-4.8349,13.3744,0;-3.9689,13.8744,0;-3.5539,18.1554,0;-6.25,10.8253,0;-4.4689,14.7404,0;-6.201,14.2404,0;-7.268,16.0885,0;-2.1029,12.1423,0;
DuplicatesChEBI186588_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186588_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186588_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186588_s0.sdf