CompChem-Database: details for selected entry

ChEBI186400_s0 (100937)

FormulaC53H87O13P
MW963.24
InChIKeyXAWCNTAJLCHERP-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms67
Number_Rings1
Number_Bonds154
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.74
logP10.6135
PSA219.32
MR271.353
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-657.60694
PM7_Total_Energy_ev-11701.46815
PM7_Electronic_Energy_ev-172068.45922
PM7_Dipole_Debye6.59112
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.649
PM7_LUMO_Energy_ev-0.538
PM7_COSMO_Area_square_ang843.26
PM7_COSMO_Volue_cubic_ang1316.76
PM7_Electron_Affinity_ev0.538
PM7_Ionization_Energy_ev9.649
PM7_Energy_Gap_ev9.111
PM7_Global_Hardness_ev4.5555
PM7_Global_Softness_ev0.21951487213258697
PM7_Chemical_Potential_ev-5.0935
PM7_Electronigativity_ev5.0935
PM7_Back_Donation_Energy_ev-1.138875
PM7_Electrophilicity_ev2.8475186313247725
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] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=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/C53H87O13P/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/h6,8,11-14,17-20,24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/f/h61H
InChI_3D1S/C53H87O13P/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/h6,8,11-14,17-20,24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t45-,48-,49-,50+,51+,52-,53-/m1/s1
AuxInfo1/1/N:26,25,39,33,43,13,40,9,35,30,15,7,11,5,32,28,12,3,16,1,36,27,41,2,44,4,46,29,48,6,50,8,49,31,47,10,45,14,42,34,37,38,51,52,53,17,18,19,20,21,22,23,24,54,55,57,58,59,60,61,56,62,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)(61,62)/F:26,25,39,33,43,13,40,9,35,30,15,7,11,5,32,28,12,3,16,1,36,27,41,2,44,4,46,29,48,6,50,8,49,31,47,10,45,14,42,34,37,38,51,52,53,17,18,19,20,21,22,23,24,54,55,57,58,59,60,61,62,56,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;s22s23;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s25;s14;s15;s16;s17;s18s34;s26;s35;s36;s37;s39s40;s41;s42;s44;s45;s46;s47;s48s49;;;s51s52;d17;d18;;s19;s20;s21;s22;s23;;s17s51;s18s53;s24;s52;d56s62s65s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;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;13.5238,16.9994,0;11.9942,15.7108,0;10.5733,-7.7962,0;4.0842,3.1629,0;14.4641,16.6592,0;11.0538,16.051,0;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;18.288,19.8807,0;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;12.759,16.3551,0;10.7489,-8.7806,0;3.4399,3.9277,0;15.2289,17.3035,0;10.2891,15.4067,0;2.6413,8.9638,0;2.7956,4.6924,0;17.5232,19.2364,0;15.9937,17.9478,0;9.5243,14.7624,0;3.4061,9.6081,0;16.7585,18.5921,0;8.7595,14.1181,0;4.1708,10.2524,0;7.9947,13.4738,0;4.9356,10.8966,0;7.23,12.8295,0;5.7004,11.5409,0;6.4652,12.1852,0;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;13.436,17.4916,0;12.082,15.2186,0;10.9557,-7.474,0;4.5764,3.2507,0;14.5519,16.167,0;10.9661,16.5432,0;-.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;17.9659,20.2631,0;18.6102,19.4983,0;18.6704,20.2028,0;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;13.0811,15.9727,0;12.4368,16.7375,0;10.2567,-8.8684,0;11.2412,-8.6928,0;3.0575,3.6055,0;3.8223,4.2498,0;14.9068,17.6859,0;15.5511,16.9211,0;10.6112,15.0243,0;9.9669,15.7891,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;17.8454,18.854,0;17.2011,19.6188,0;15.6715,18.3302,0;16.3158,17.5654,0;9.8464,14.38,0;9.2021,15.1448,0;3.0839,9.9904,0;3.7282,9.2257,0;17.0806,18.2097,0;16.4363,18.9745,0;9.0817,13.7357,0;8.4374,14.5005,0;3.8487,10.6347,0;4.493,9.87,0;8.3169,13.0914,0;7.6726,13.8562,0;4.6135,11.279,0;5.2578,10.5143,0;7.5521,12.4471,0;6.9078,13.2119,0;5.3782,11.9233,0;6.0225,11.1585,0;6.7873,11.8028,0;6.143,12.5676,0;.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;
DuplicatesChEBI186400_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186400_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186400_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186400_s0.sdf