CompChem-Database: details for selected entry

ChEBI186061_s0 (100623)

FormulaC49H83O13P
MW911.16
InChIKeyMIPIWBICWOGBBR-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds146
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.08
logP9.5011
PSA219.32
MR253.073
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-691.11484
PM7_Total_Energy_ev-11157.27232
PM7_Electronic_Energy_ev-163888.77111
PM7_Dipole_Debye4.30736
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.086
PM7_LUMO_Energy_ev-0.82
PM7_COSMO_Area_square_ang759.5
PM7_COSMO_Volue_cubic_ang1243.92
PM7_Electron_Affinity_ev0.82
PM7_Ionization_Energy_ev9.086
PM7_Energy_Gap_ev8.266
PM7_Global_Hardness_ev4.133
PM7_Global_Softness_ev0.24195499637067505
PM7_Chemical_Potential_ev-4.953
PM7_Electronigativity_ev4.953
PM7_Back_Donation_Energy_ev-1.03325
PM7_Electrophilicity_ev2.9678452697798208
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41,44-49,52-56H,3-10,15-16,20,24-25,27,29-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41,44-49,52-56H,3-10,15-16,20,24-25,27,29-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:21,22,33,34,41,42,35,37,27,29,9,11,5,7,24,26,3,8,1,23,2,4,12,25,30,6,38,10,44,28,46,36,45,43,39,40,31,32,47,48,49,13,14,15,16,17,18,19,20,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:21,22,33,34,41,42,35,37,27,29,9,11,5,7,24,26,3,8,1,23,2,4,12,25,30,6,38,10,44,28,46,36,45,43,39,40,31,32,47,48,49,13,14,15,16,17,18,19,20,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;s15;s15;s16;s17;s18s19;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s21;s22;s27;s28;s29;s30;s31;s32;s33s35;s34s37;s36s40;s38;s39;s44s45;;;s47s48;d13;d14;;s15;s16;s17;s18;s19;;s13s47;s14s49;s20;s48;d52s58s61s62;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;s53;s54;s55;s56;s57;s58;/rC:8.0344,-2.6622,0;6.6253,-2.5417,0;8.9747,-3.0024,0;6.9655,-1.6014,0;9.3259,-4.9713,0;5.6769,-.0718,0;10.4647,14.4222,0;8.9351,13.1336,0;10.2663,-5.3115,0;6.017,.8686,0;11.405,14.0821,0;7.9947,13.4738,0;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;11.1442,-10.2338,0;12.2829,9.1597,0;7.2696,-3.3065,0;9.1503,-3.9868,0;6.3212,-.8366,0;9.6999,13.7779,0;10.4418,-6.2959,0;5.3728,1.6333,0;11.5806,13.0976,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;10.9686,-9.2493,0;12.1074,10.1442,0;10.6174,-7.2804,0;4.7285,2.3981,0;11.7562,12.1131,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;10.793,-8.2649,0;11.9318,11.1287,0;4.0842,3.1629,0;5.7004,11.5409,0;4.1708,10.2524,0;4.9356,10.8966,0;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;7.9466,-2.17,0;6.1331,-2.6295,0;9.3571,-2.6802,0;7.4577,-1.5136,0;8.9435,-5.2935,0;5.1846,-.1596,0;10.3769,14.9145,0;9.0229,12.6414,0;10.6487,-4.9893,0;6.5093,.9564,0;11.7874,14.4042,0;7.9069,13.9661,0;-.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;10.652,-10.3216,0;11.6364,-10.146,0;11.232,-10.726,0;11.7907,9.0719,0;12.7752,9.2475,0;12.3707,8.6675,0;6.8872,-3.6287,0;7.5917,-3.6889,0;8.6581,-4.0746,0;9.6425,-3.8991,0;5.9388,-1.1587,0;6.7036,-.5144,0;10.022,13.3956,0;9.3777,14.1603,0;9.9496,-6.3837,0;10.9341,-6.2082,0;4.9904,1.3112,0;5.7551,1.9555,0;11.0884,13.0098,0;12.0728,13.1854,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;11.4608,-9.1615,0;10.4764,-9.3371,0;12.5996,10.232,0;11.6151,10.0564,0;10.1252,-7.3682,0;11.1097,-7.1926,0;4.3461,2.076,0;5.1108,2.7203,0;11.264,12.0253,0;12.2484,12.2009,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;11.2853,-8.1771,0;10.3008,-8.3527,0;12.424,11.2165,0;11.4395,11.0409,0;3.7018,2.8407,0;4.4666,3.485,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;5.2578,10.5143,0;4.6135,11.279,0;.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;
DuplicatesChEBI186061_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186061_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186061_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186061_s0.sdf