CompChem-Database: details for selected entry

ChEBI194569_s0 (107741)

FormulaC53H89O13P
MW965.25
InChIKeyIFCXODPCRNYZJX-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms67
Number_Rings1
Number_Bonds156
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.4
logP10.8375
PSA219.32
MR271.827
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-688.20122
PM7_Total_Energy_ev-11729.22059
PM7_Electronic_Energy_ev-180745.8403
PM7_Dipole_Debye1.27427
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.459
PM7_LUMO_Energy_ev-0.865
PM7_COSMO_Area_square_ang807.63
PM7_COSMO_Volue_cubic_ang1352.6
PM7_Electron_Affinity_ev0.865
PM7_Ionization_Energy_ev9.459
PM7_Energy_Gap_ev8.594
PM7_Global_Hardness_ev4.297
PM7_Global_Softness_ev0.23272050267628577
PM7_Chemical_Potential_ev-5.162
PM7_Electronigativity_ev5.162
PM7_Back_Donation_Energy_ev-1.07425
PM7_Electrophilicity_ev3.100563649057482
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] (~{Z})-docos-11-enoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=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/C53H89O13P/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/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/f/h61H
InChI_3D1S/C53H89O13P/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/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-/t45-,48-,49-,50+,51+,52-,53-/m1/s1
AuxInfo1/1/N:24,23,36,30,40,11,44,9,48,28,50,7,46,5,42,26,38,3,33,1,14,25,13,2,32,4,37,27,41,6,45,8,49,29,47,10,43,12,39,31,34,35,51,52,53,15,16,17,18,19,20,21,22,54,55,57,58,59,60,61,56,62,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)(61,62)/F:24,23,36,30,40,11,44,9,48,28,50,7,46,5,42,26,38,3,33,1,14,25,13,2,32,4,37,27,41,6,45,8,49,29,47,10,43,12,39,31,34,35,51,52,53,15,16,17,18,19,20,21,22,54,55,57,58,59,60,61,62,56,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;s17;s17;s18;s19;s20s21;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s23;s12;s13;s14;s15;s16s31;s24;s32;s33;s34;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s47;s46s48;;;s51s52;d15;d16;;s17;s18;s19;s20;s21;;s15s51;s16s53;s22;s52;d56s62s65s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;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;9.5243,14.7624,0;10.4647,14.4222,0;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;18.1124,20.8652,0;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;8.7595,14.1181,0;11.2294,15.0665,0;2.6413,8.9638,0;2.7956,4.6924,0;17.3477,20.2209,0;7.9947,13.4738,0;11.9942,15.7108,0;3.4061,9.6081,0;16.5829,19.5766,0;7.23,12.8295,0;12.759,16.3551,0;4.1708,10.2524,0;15.8181,18.9323,0;6.4652,12.1852,0;13.5238,16.9994,0;4.9356,10.8966,0;15.0533,18.288,0;5.7004,11.5409,0;14.2885,17.6437,0;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;9.4365,15.2546,0;10.5524,13.93,0;-.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;17.7903,21.2476,0;18.4346,20.4828,0;18.4948,21.1873,0;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;9.0817,13.7357,0;8.4374,14.5005,0;10.9073,15.4489,0;11.5516,14.6841,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;17.6698,19.8385,0;17.0255,20.6033,0;8.3169,13.0914,0;7.6726,13.8562,0;11.6721,16.0932,0;12.3164,15.3284,0;3.0839,9.9904,0;3.7282,9.2257,0;16.905,19.1942,0;16.2607,19.959,0;7.5521,12.4471,0;6.9078,13.2119,0;12.4368,16.7375,0;13.0811,15.9727,0;3.8487,10.6347,0;4.493,9.87,0;16.1402,18.5499,0;15.496,19.3147,0;6.7873,11.8028,0;6.143,12.5676,0;13.2016,17.3818,0;13.8459,16.617,0;4.6135,11.279,0;5.2578,10.5143,0;15.3755,17.9056,0;14.7312,18.6704,0;6.0225,11.1585,0;5.3782,11.9233,0;13.9664,18.0261,0;14.6107,17.2613,0;.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;
DuplicatesChEBI194569_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194569_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194569_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194569_s0.sdf