CompChem-Database: details for selected entry

ChEBI186428_s0 (100962)

FormulaC47H85O12P
MW873.16
InChIKeyRZYWZBYGQRCQOR-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds145
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.38
logP9.6423
PSA202.25
MR244.207
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-684.67628
PM7_Total_Energy_ev-10644.14947
PM7_Electronic_Energy_ev-148583.92299
PM7_Dipole_Debye6.22431
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.218
PM7_LUMO_Energy_ev-0.503
PM7_COSMO_Area_square_ang804.21
PM7_COSMO_Volue_cubic_ang1186.16
PM7_Electron_Affinity_ev0.503
PM7_Ionization_Energy_ev9.218
PM7_Energy_Gap_ev8.715
PM7_Global_Hardness_ev4.3575
PM7_Global_Softness_ev0.22948938611589215
PM7_Chemical_Potential_ev-4.8605
PM7_Electronigativity_ev4.8605
PM7_Back_Donation_Energy_ev-1.089375
PM7_Electrophilicity_ev2.710781440045898
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] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCC/C=C/C/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/C47H85O12P/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/h11,13,17,19,21-22,24,26,40,42-47,49-53H,3-10,12,14-16,18,20,23,25,27-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H85O12P/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/h11,13,17,19,21-22,24,26,40,42-47,49-53H,3-10,12,14-16,18,20,23,25,27-39H2,1-2H3,(H,54,55)/b13-11-,19-17-,22-21-,26-24-/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:16,17,24,25,29,30,26,32,21,33,7,34,5,35,19,36,3,37,1,18,2,4,20,6,38,8,39,22,40,27,41,31,42,28,43,23,44,45,46,47,9,10,11,12,13,14,15,48,50,51,52,53,54,49,55,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:16,17,24,25,29,30,26,32,21,33,7,34,5,35,19,36,3,37,1,18,2,4,20,6,38,8,39,22,40,27,41,31,42,28,43,23,44,45,46,47,9,10,11,12,13,14,15,48,50,51,52,53,54,55,49,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s10;s10;s11;s12;s13s14;;;s1s2;s3s5;s4s6;s7;s8;s9;s16;s17;s21;s22;s23;s24s26;s25;s27s28;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;;;s45s46;d9;;s10;s11;s12;s13;s14;;s9s47;s15;s44s45;s46;d49s55s57s59;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;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;s50;s51;s52;s53;s54;s55;/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;10.2663,-5.3115,0;6.017,.8686,0;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;14.2885,17.6437,0;7.2696,-3.3065,0;9.1503,-3.9868,0;6.3212,-.8366,0;10.4418,-6.2959,0;5.3728,1.6333,0;2.7956,4.6924,0;10.9686,-9.2493,0;13.5238,16.9994,0;10.6174,-7.2804,0;4.7285,2.3981,0;3.4399,3.9277,0;10.793,-8.2649,0;12.759,16.3551,0;4.0842,3.1629,0;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;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;10.6487,-4.9893,0;6.5093,.9564,0;-.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;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9659,0;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;9.9496,-6.3837,0;10.9341,-6.2082,0;4.9904,1.3112,0;5.7551,1.9555,0;3.178,5.0146,0;2.4132,4.3703,0;11.4608,-9.1615,0;10.4764,-9.3371,0;13.8459,16.617,0;13.2016,17.3818,0;10.1252,-7.3682,0;11.1097,-7.1926,0;4.3461,2.076,0;5.1108,2.7203,0;3.8223,4.2498,0;3.0575,3.6055,0;11.2853,-8.1771,0;10.3008,-8.3527,0;13.0811,15.9727,0;12.4368,16.7375,0;3.7018,2.8407,0;4.4666,3.485,0;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;
DuplicatesChEBI186428_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186428_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186428_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186428_s0.sdf