CompChem-Database: details for selected entry

ChEBI185587_s0_p0 (100201)

FormulaC47H81O12P
MW869.12
InChIKeyOAYKZSIIYSIOLL-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds141
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP9.07
logP9.1943
PSA202.25
MR243.259
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-619.17607
PM7_Total_Energy_ev-10588.26842
PM7_Electronic_Energy_ev-141950.41531
PM7_Dipole_Debye2.1318
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.468
PM7_LUMO_Energy_ev-0.766
PM7_COSMO_Area_square_ang814.42
PM7_COSMO_Volue_cubic_ang1180.38
PM7_Electron_Affinity_ev0.766
PM7_Ionization_Energy_ev9.468
PM7_Energy_Gap_ev8.702
PM7_Global_Hardness_ev4.351
PM7_Global_Softness_ev0.22983222247759136
PM7_Chemical_Potential_ev-5.117
PM7_Electronigativity_ev5.117
PM7_Back_Donation_Energy_ev-1.08775
PM7_Electrophilicity_ev3.008927717766031
OPENEYE_Name[(1~{R})-1-(hexadecoxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCOC[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/C47H81O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,30,32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H81O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,30,32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:20,21,27,30,11,31,9,32,25,33,7,34,5,35,23,36,3,37,1,22,2,4,24,6,38,8,39,26,40,10,41,12,42,28,43,29,44,45,46,47,13,14,15,16,17,18,19,48,50,51,52,53,54,49,55,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:20,21,27,30,11,31,9,32,25,33,7,34,5,35,23,36,3,37,1,22,2,4,24,6,38,8,39,26,40,10,41,12,42,28,43,29,44,45,46,47,13,14,15,16,17,18,19,48,50,51,52,53,54,55,49,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s14;s14;s15;s16;s17s18;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s20;s12;s13s28;s21;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;;;s45s46;d13;;s14;s15;s16;s17;s18;;s13s47;s19;s44s45;s46;d49s55s57s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;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;s50;s51;s52;s53;s54;s55;/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;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;14.2885,17.6437,0;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;2.7956,4.6924,0;13.5238,16.9994,0;12.759,16.3551,0;11.9942,15.7108,0;11.2294,15.0665,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;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;1.1668,5.2816,0;-1.1275,3.3488,0;2.0521,7.335,0;-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;-.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;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9659,0;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;3.178,5.0146,0;2.4132,4.3703,0;13.8459,16.617,0;13.2016,17.3818,0;13.0811,15.9727,0;12.4368,16.7375,0;12.3163,15.3284,0;11.6721,16.0932,0;11.5516,14.6841,0;10.9073,15.4489,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.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;
DuplicatesChEBI185587_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185587_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185587_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185587_s0_p0.sdf