CompChem-Database: details for selected entry

ChEBI186551_s0 (101069)

FormulaC47H77O13P
MW881.09
InChIKeyPJGBJPJEYMOHKG-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds138
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.43
logP8.4969
PSA219.32
MR242.985
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-655.18596
PM7_Total_Energy_ev-10829.54151
PM7_Electronic_Energy_ev-156119.9189
PM7_Dipole_Debye6.39225
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.177
PM7_LUMO_Energy_ev-0.452
PM7_COSMO_Area_square_ang719.3
PM7_COSMO_Volue_cubic_ang1178.4
PM7_Electron_Affinity_ev0.452
PM7_Ionization_Energy_ev9.177
PM7_Energy_Gap_ev8.725
PM7_Global_Hardness_ev4.3625
PM7_Global_Softness_ev0.22922636103151864
PM7_Chemical_Potential_ev-4.8145
PM7_Electronigativity_ev4.8145
PM7_Back_Donation_Energy_ev-1.090625
PM7_Electrophilicity_ev2.6566659312320917
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] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=C/C/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/C47H77O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,39,42-47,50-54H,3-4,6,8-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C47H77O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,39,42-47,50-54H,3-4,6,8-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:23,24,30,36,11,41,7,38,27,32,5,13,3,9,25,29,1,10,2,26,14,4,33,6,39,28,42,8,44,12,43,31,40,37,34,35,45,46,47,15,16,17,18,19,20,21,22,48,49,51,52,53,54,55,50,56,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:23,24,30,36,11,41,7,38,27,32,5,13,3,9,25,29,1,10,2,26,14,4,33,6,39,28,42,8,44,12,43,31,40,37,34,35,45,46,47,15,16,17,18,19,20,21,22,48,49,51,52,53,54,55,56,50,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;s17;s17;s18;s19;s20s21;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s23;s12;s13;s14;s15;s16;s24;s31s35;s32;s33;s34;s36s38;s39;s40;s42s43;;;s45s46;d15;d16;;s17;s18;s19;s20;s21;;s15s45;s16s47;s22;s46;d50s56s59s60;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;s51;s52;s53;s54;s55;s56;/rC:6.2851,-3.4821,0;6.6253,-2.5417,0;7.5737,-5.0116,0;5.3367,-1.0122,0;8.5582,-4.8361,0;5.6769,-.0718,0;9.8468,-6.3656,0;4.3883,1.4578,0;10.4647,14.4222,0;8.9351,13.1336,0;10.8312,-6.19,0;4.7285,2.3981,0;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;12.1198,-7.7196,0;12.2829,9.1597,0;6.9294,-4.2469,0;5.981,-1.7769,0;9.2025,-5.6008,0;5.0326,.693,0;9.6999,13.7779,0;11.4755,-6.9548,0;4.0842,3.1629,0;11.5806,13.0976,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;12.1074,10.1442,0;3.4399,3.9277,0;11.7562,12.1131,0;6.4652,12.1852,0;3.4061,9.6081,0;11.9318,11.1287,0;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;5.7929,-3.5699,0;7.1175,-2.4539,0;7.4036,-5.4818,0;4.8445,-1.1,0;8.7283,-4.3659,0;6.1691,.016,0;9.6767,-6.8358,0;3.8961,1.37,0;10.3769,14.9145,0;9.0229,12.6414,0;11.0013,-5.7198,0;5.2207,2.4859,0;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;11.7374,-8.0417,0;12.5022,-7.3974,0;12.442,-8.102,0;11.7907,9.0719,0;12.7752,9.2475,0;12.3707,8.6675,0;6.547,-4.569,0;7.3118,-3.9247,0;5.5986,-2.0991,0;6.3634,-1.4548,0;8.8201,-5.923,0;9.5849,-5.2787,0;4.6502,.3708,0;5.415,1.0151,0;10.022,13.3956,0;9.3777,14.1603,0;11.0931,-7.277,0;11.8579,-6.6327,0;3.7018,2.8407,0;4.4666,3.485,0;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;12.5996,10.232,0;11.6151,10.0564,0;3.0575,3.6055,0;3.8223,4.2498,0;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;12.424,11.2165,0;11.4395,11.0409,0;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;
DuplicatesChEBI186551_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186551_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186551_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186551_s0.sdf