CompChem-Database: details for selected entry

ChEBI186129_s0_p0 (100687)

FormulaC53H91O13P
MW967.27
InChIKeyONUDWNIYAMGSFU-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms67
Number_Rings1
Number_Bonds158
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.46
logP11.0615
PSA219.32
MR272.301
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-703.18484
PM7_Total_Energy_ev-11756.95856
PM7_Electronic_Energy_ev-168789.67532
PM7_Dipole_Debye2.23823
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.403
PM7_LUMO_Energy_ev-0.804
PM7_COSMO_Area_square_ang906.27
PM7_COSMO_Volue_cubic_ang1330.34
PM7_Electron_Affinity_ev0.804
PM7_Ionization_Energy_ev9.403
PM7_Energy_Gap_ev8.599
PM7_Global_Hardness_ev4.2995
PM7_Global_Softness_ev0.23258518432375858
PM7_Chemical_Potential_ev-5.1035
PM7_Electronigativity_ev5.1035
PM7_Back_Donation_Energy_ev-1.074875
PM7_Electrophilicity_ev3.0289233922549132
OPENEYE_Name[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] docosanoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C53H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/f/h61H
InChI_3D1S/C53H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-/t45-,48-,49-,50+,51+,52-,53-/m1/s1
AuxInfo1/1/N:22,21,32,28,34,11,36,9,38,26,40,7,42,5,44,24,46,3,48,1,50,23,49,2,47,4,45,25,43,6,41,8,39,27,37,10,35,12,33,29,30,31,51,52,53,13,14,15,16,17,18,19,20,54,55,57,58,59,60,61,56,62,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)(61,62)/F:22,21,32,28,34,11,36,9,38,26,40,7,42,5,44,24,46,3,48,1,50,23,49,2,47,4,45,25,43,6,41,8,39,27,37,10,35,12,33,29,30,31,51,52,53,13,14,15,16,17,18,19,20,54,55,57,58,59,60,61,62,56,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s15;s15;s16;s17;s18s19;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s21;s12;s13;s14s29;s22;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48s49;;;s51s52;d13;d14;;s15;s16;s17;s18;s19;;s13s51;s14s53;s20;s52;d56s62s65s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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;s57;s58;s59;s60;s61;s62;/rC:7.0499,-2.8378,0;5.6408,-2.7173,0;7.9903,-3.178,0;5.981,-1.7769,0;8.3414,-5.1469,0;4.6924,-.2474,0;9.2818,-5.4871,0;5.0326,.693,0;9.633,-7.456,0;3.744,2.2225,0;10.5733,-7.7962,0;4.0842,3.1629,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;10.9245,-9.7651,0;17.9369,21.8496,0;6.2851,-3.4821,0;8.1658,-4.1624,0;5.3367,-1.0122,0;9.4574,-6.4715,0;4.3883,1.4578,0;10.7489,-8.7806,0;3.4399,3.9277,0;2.6413,8.9638,0;2.7956,4.6924,0;17.1721,21.2053,0;3.4061,9.6081,0;16.4073,20.561,0;4.1708,10.2524,0;15.6425,19.9167,0;4.9356,10.8966,0;14.8777,19.2725,0;5.7004,11.5409,0;14.113,18.6282,0;6.4652,12.1852,0;13.3482,17.9839,0;7.23,12.8295,0;12.5834,17.3396,0;7.9947,13.4738,0;11.8186,16.6953,0;8.7595,14.1181,0;11.0538,16.051,0;9.5243,14.7624,0;10.2891,15.4067,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;6.9621,-2.3456,0;5.1486,-2.8051,0;8.3727,-2.8558,0;6.4732,-1.6892,0;7.959,-5.469,0;4.2002,-.3352,0;9.6642,-5.1649,0;5.5248,.7808,0;9.2506,-7.7781,0;3.2518,2.1347,0;10.9557,-7.474,0;4.5764,3.2507,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;10.4323,-9.8529,0;11.4167,-9.6773,0;11.0123,-10.2573,0;17.6147,22.232,0;18.259,21.4672,0;18.3192,22.1718,0;5.9027,-3.8042,0;6.6073,-3.8645,0;7.6736,-4.2502,0;8.6581,-4.0746,0;4.9543,-1.3343,0;5.7191,-.69,0;8.9652,-6.5593,0;9.9496,-6.3837,0;4.0059,1.1356,0;4.7707,1.7799,0;10.2567,-8.8684,0;11.2412,-8.6928,0;3.0575,3.6055,0;3.8223,4.2498,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;17.4942,20.8229,0;16.8499,21.5877,0;3.0839,9.9904,0;3.7282,9.2257,0;16.7294,20.1786,0;16.0852,20.9434,0;3.8487,10.6347,0;4.493,9.87,0;15.9647,19.5344,0;15.3204,20.2991,0;4.6135,11.279,0;5.2578,10.5143,0;15.1999,18.8901,0;14.5556,19.6548,0;5.3782,11.9233,0;6.0225,11.1585,0;14.4351,18.2458,0;13.7908,19.0105,0;6.143,12.5676,0;6.7873,11.8028,0;13.6703,17.6015,0;13.026,18.3663,0;6.9078,13.2119,0;7.5521,12.4471,0;12.9056,16.9572,0;12.2613,17.722,0;7.6726,13.8562,0;8.3169,13.0914,0;12.1408,16.3129,0;11.4965,17.0777,0;8.4374,14.5005,0;9.0817,13.7357,0;11.376,15.6686,0;10.7317,16.4334,0;9.2021,15.1448,0;9.8464,14.38,0;10.6112,15.0243,0;9.9669,15.7891,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI186129_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186129_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186129_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186129_s0_p0.sdf