CompChem-Database: details for selected entry

ChEBI186584_s0_p7 (101099)

FormulaC79H142O17P2
MW1425.93
InChIKeyNRSNLZLGIJBZSA-OEWSFECGNA-L
Entry_Date2023-11-01
Net_Charge-2
Number_Atoms242
Number_Heavy_Atoms98
Number_Rings0
Number_Bonds241
Rotat_Bonds82
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors1
OpenEye_HB_Acceptors9
Lipinski_HB_Donors1
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP22.82
logP22.6703
PSA256.57
MR409.789
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1160.73299
PM7_Total_Energy_ev-17005.44229
PM7_Electronic_Energy_ev-343029.2603
PM7_Dipole_Debye18.18065
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.803
PM7_LUMO_Energy_ev4
PM7_COSMO_Area_square_ang1120.02
PM7_COSMO_Volue_cubic_ang2083.82
PM7_Electron_Affinity_ev-4
PM7_Ionization_Energy_ev3.803
PM7_Energy_Gap_ev7.803
PM7_Global_Hardness_ev3.9015
PM7_Global_Softness_ev0.2563116749967961
PM7_Chemical_Potential_ev0.0985
PM7_Electronigativity_ev-0.0985
PM7_Back_Donation_Energy_ev-0.975375
PM7_Electrophilicity_ev0.0012433999743688324
OPENEYE_Name[(2~{S})-3-[[(2~{R})-2,3-bis[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy]propoxy]-oxido-phosphoryl]oxy-2-hydroxy-propyl] [(2~{R})-2-hexadecanoyloxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCCC)O)O)O
InChI1/C79H144O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22-23,26-27,33-38,73-75,80H,5-21,24-25,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/p-2/fC79H142O17P2/q-2
InChI_3D1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22-23,26-27,33-38,73-75,80H,5-21,24-25,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,27-23-,36-33-,37-34-,38-35-/t73-,74+,75+/m0/s1
AuxInfo1/1/N:17,15,16,18,33,31,32,34,47,45,46,48,57,35,36,58,62,21,22,64,52,5,6,66,40,1,2,68,26,19,20,70,10,3,4,9,7,8,69,25,23,24,39,37,67,38,51,49,65,50,61,59,63,60,54,53,56,55,42,41,44,43,28,27,30,29,76,75,72,71,74,73,79,78,77,12,11,14,13,86,81,80,83,82,85,88,84,87,90,89,96,95,94,93,92,91,98,97/E:(85,86)(87,88)/F:m/E:m/rA:240cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOO-O-OOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;w9;;;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s35;s32s36;s33;s34;s37;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49s53;s50s55;s51s54;s52s57;s56;s58;s63;s64;s65;s66;s67;s68s69;;;;;;;s71s73;s72s74;s75s76;d11;d12;d13;d14;;;s79;;;s11s71;s12s72;s13s77;s14s78;s73;s74;s75;s76;d84s87s93s95;d85s88s94s96;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;/rC:;-5.2321,21.5263,0;-1,1.7321,0;-5.2321,19.5263,0;-.5,-.866,0;-6.0981,22.0263,0;-2,1.7321,0;-4.366,19.0263,0;19,10.3923,0;19.5,9.5263,0;-6,8.6603,0;11,10.3923,0;-4.366,11.0263,0;9.366,8.0263,0;2,-5.1962,0;-6.0981,27.0263,0;27.5,9.5263,0;9.366,-6.9737,0;-.5,.866,0;-5.2321,20.5263,0;0,-1.7321,0;-6.0981,23.0263,0;-2.5,2.5981,0;-4.366,18.0263,0;18,10.3923,0;20.5,9.5263,0;-5.5,7.7942,0;12,10.3923,0;-4.366,12.0263,0;9.366,7.0263,0;1.5,-4.3301,0;-6.0981,26.0263,0;26.5,9.5263,0;9.366,-5.9737,0;.5,-2.5981,0;-6.0981,24.0263,0;-3,3.4641,0;-4.366,17.0263,0;17,10.3923,0;21.5,9.5263,0;-5,6.9282,0;13,10.3923,0;-4.366,13.0263,0;9.366,6.0263,0;1,-3.4641,0;-6.0981,25.0263,0;25.5,9.5263,0;9.366,-4.9737,0;-3.5,4.3301,0;-4.366,16.0263,0;16,10.3923,0;22.5,9.5263,0;-4.5,6.0622,0;14,10.3923,0;-4.366,14.0263,0;9.366,5.0263,0;24.5,9.5263,0;9.366,-3.9737,0;-4,5.1962,0;-4.366,15.0263,0;15,10.3923,0;23.5,9.5263,0;9.366,4.0263,0;9.366,-2.9737,0;9.366,3.0263,0;9.366,-1.9737,0;9.366,2.0263,0;9.366,-.9737,0;9.366,1.0263,0;9.366,.0263,0;-4.5,9.5263,0;9.5,9.5263,0;-2.5,9.5263,0;7.5,9.5263,0;1.5,9.5263,0;3.5,9.5263,0;-3.5,9.5263,0;8.5,9.5263,0;2.5,9.5263,0;-7,8.6603,0;10.5,11.2583,0;-5.2321,10.5263,0;10.232,8.5263,0;-.5,8.5263,0;5.5,10.5263,0;2.5,10.5263,0;-.5,10.5263,0;5.5,8.5263,0;-5.5,9.5263,0;10.5,9.5263,0;-3.5,10.5263,0;8.5,8.5263,0;-1.5,9.5263,0;6.5,9.5263,0;.5,9.5263,0;4.5,9.5263,0;-.5,9.5263,0;5.5,9.5263,0;.5,0,0;-4.799,21.7763,0;-.75,2.1651,0;-5.6651,19.2763,0;-1,-.866,0;-6.5311,21.7763,0;-2.25,1.299,0;-3.933,19.2763,0;19.25,10.8253,0;19.25,9.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-5.5981,27.0263,0;-6.5981,27.0263,0;-6.0981,27.5263,0;27.5,10.0263,0;27.5,9.0263,0;28,9.5263,0;9.866,-6.9737,0;8.866,-6.9737,0;9.366,-7.4737,0;-.067,1.116,0;-.933,.616,0;-5.7321,20.5263,0;-4.7321,20.5263,0;.433,-1.4821,0;-.433,-1.9821,0;-5.5981,23.0263,0;-6.5981,23.0263,0;-2.067,2.8481,0;-2.933,2.3481,0;-4.866,18.0263,0;-3.866,18.0263,0;18,9.8923,0;18,10.8923,0;20.5,10.0263,0;20.5,9.0263,0;-5.933,7.5442,0;-5.067,8.0442,0;12,10.8923,0;12,9.8923,0;-3.866,12.0263,0;-4.866,12.0263,0;9.866,7.0263,0;8.866,7.0263,0;1.933,-4.0801,0;1.067,-4.5801,0;-6.5981,26.0263,0;-5.5981,26.0263,0;26.5,9.0263,0;26.5,10.0263,0;8.866,-5.9737,0;9.866,-5.9737,0;.067,-2.8481,0;.933,-2.3481,0;-5.5981,24.0263,0;-6.5981,24.0263,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.866,17.0263,0;-3.866,17.0263,0;17,9.8923,0;17,10.8923,0;21.5,10.0263,0;21.5,9.0263,0;-5.433,6.6782,0;-4.567,7.1782,0;13,10.8923,0;13,9.8923,0;-3.866,13.0263,0;-4.866,13.0263,0;9.866,6.0263,0;8.866,6.0263,0;1.433,-3.2141,0;.567,-3.7141,0;-6.5981,25.0263,0;-5.5981,25.0263,0;25.5,9.0263,0;25.5,10.0263,0;8.866,-4.9737,0;9.866,-4.9737,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.866,16.0263,0;-3.866,16.0263,0;16,9.8923,0;16,10.8923,0;22.5,10.0263,0;22.5,9.0263,0;-4.933,5.8122,0;-4.067,6.3122,0;14,10.8923,0;14,9.8923,0;-3.866,14.0263,0;-4.866,14.0263,0;9.866,5.0263,0;8.866,5.0263,0;24.5,9.0263,0;24.5,10.0263,0;8.866,-3.9737,0;9.866,-3.9737,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.866,15.0263,0;-3.866,15.0263,0;15,9.8923,0;15,10.8923,0;23.5,10.0263,0;23.5,9.0263,0;9.866,4.0263,0;8.866,4.0263,0;8.866,-2.9737,0;9.866,-2.9737,0;9.866,3.0263,0;8.866,3.0263,0;8.866,-1.9737,0;9.866,-1.9737,0;9.866,2.0263,0;8.866,2.0263,0;8.866,-.9737,0;9.866,-.9737,0;9.866,1.0263,0;8.866,1.0263,0;8.866,.0263,0;9.866,.0263,0;-4.5,9.0263,0;-4.5,10.0263,0;9.5,10.0263,0;9.5,9.0263,0;-2.5,10.0263,0;-2.5,9.0263,0;7.5,9.0263,0;7.5,10.0263,0;1.5,9.0263,0;1.5,10.0263,0;3.5,10.0263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DuplicatesChEBI186584_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186584_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186584_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186584_s0_p7.sdf