CompChem-Database: details for selected entry

ChEBI186438_s0 (100968)

FormulaC48H85O13P
MW901.17
InChIKeyQHJAFTLLJAVBFR-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.89
logP9.559
PSA219.32
MR249.214
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-728.12139
PM7_Total_Energy_ev-11062.60594
PM7_Electronic_Energy_ev-156839.47054
PM7_Dipole_Debye7.51582
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.593
PM7_LUMO_Energy_ev-0.466
PM7_COSMO_Area_square_ang788.75
PM7_COSMO_Volue_cubic_ang1268.28
PM7_Electron_Affinity_ev0.466
PM7_Ionization_Energy_ev9.593
PM7_Energy_Gap_ev9.127
PM7_Global_Hardness_ev4.5635
PM7_Global_Softness_ev0.21913005368686314
PM7_Chemical_Potential_ev-5.0295
PM7_Electronigativity_ev5.0295
PM7_Back_Donation_Energy_ev-1.140875
PM7_Electrophilicity_ev2.7715427029692123
OPENEYE_Name[(1~{R})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,40,43-48,51-55H,3-9,14-15,20-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,40,43-48,51-55H,3-9,14-15,20-39H2,1-2H3,(H,56,57)/b12-10-,13-11-,18-16-,19-17-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:18,17,28,27,35,29,30,21,22,5,6,1,2,19,20,3,4,7,8,24,32,37,41,23,43,31,45,36,44,40,42,38,39,33,34,25,26,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:18,17,28,27,35,29,30,21,22,5,6,1,2,19,20,3,4,7,8,24,32,37,41,23,43,31,45,36,44,40,42,38,39,33,34,25,26,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;s11;s11;s12;s13;s14s15;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s17;s18;s21s27;s22;s23;s24;s25;s26;s28s30;s31;s32;s33;s34;s36s38;s37;s39;s41;s42;s43s44;;;s46s47;d9;d10;;s11;s12;s13;s14;s15;;s9s46;s10s48;s16;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;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;s52;s53;s54;s55;s56;s57;/rC:10.4647,14.4222,0;10.8312,-6.19,0;8.9351,13.1336,0;9.5426,-4.6605,0;11.405,14.0821,0;10.4911,-7.1304,0;7.9947,13.4738,0;9.8828,-3.7201,0;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;12.1074,10.1442,0;10.2089,-11.2438,0;9.6999,13.7779,0;10.1869,-5.4253,0;11.5806,13.0976,0;9.5066,-7.306,0;7.23,12.8295,0;9.2385,-2.9553,0;2.6413,8.9638,0;2.7956,4.6924,0;11.9318,11.1287,0;10.0333,-10.2594,0;11.7562,12.1131,0;9.6822,-8.2904,0;6.4652,12.1852,0;8.5942,-2.1906,0;3.4061,9.6081,0;3.4399,3.9277,0;9.8578,-9.2749,0;5.7004,11.5409,0;7.9499,-1.4258,0;4.1708,10.2524,0;4.0842,3.1629,0;4.9356,10.8966,0;7.3056,-.661,0;4.7285,2.3981,0;6.6613,.1038,0;5.3728,1.6333,0;6.017,.8686,0;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;10.3769,14.9145,0;11.3235,-6.1022,0;9.0229,12.6414,0;9.0504,-4.7483,0;11.7874,14.4042,0;10.8132,-7.5128,0;7.9069,13.9661,0;10.375,-3.6323,0;-.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;11.6151,10.0564,0;12.5996,10.232,0;12.1951,9.652,0;9.7167,-11.3316,0;10.7012,-11.156,0;10.2967,-11.7361,0;10.022,13.3956,0;9.3777,14.1603,0;9.8045,-5.7474,0;10.5693,-5.1031,0;11.0884,13.0098,0;12.0728,13.1854,0;9.0144,-7.3938,0;9.4188,-6.8138,0;7.5521,12.4471,0;6.9078,13.2119,0;8.8561,-3.2775,0;9.6209,-2.6332,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.424,11.2165,0;11.4395,11.0409,0;10.5256,-10.1716,0;9.5411,-10.3472,0;11.264,12.0253,0;12.2484,12.2009,0;9.1899,-8.3782,0;10.1744,-8.2027,0;6.7873,11.8028,0;6.143,12.5676,0;8.2118,-2.5127,0;8.9766,-1.8684,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;10.35,-9.1871,0;9.3655,-9.3627,0;6.0225,11.1585,0;5.3782,11.9233,0;7.5675,-1.7479,0;8.3323,-1.1036,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;5.2578,10.5143,0;4.6135,11.279,0;6.9232,-.9831,0;7.688,-.3389,0;5.1108,2.7203,0;4.3461,2.076,0;6.279,-.2184,0;7.0437,.4259,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6347,.5464,0;6.3994,1.1907,0;.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;
DuplicatesChEBI186438_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186438_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186438_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186438_s0.sdf