CompChem-Database: details for selected entry

ChEBI186997_s0 (101458)

FormulaC49H79O13P
MW907.13
InChIKeyGZAAJIYXCCRJLL-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.77
logP9.0531
PSA219.32
MR252.125
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-635.56942
PM7_Total_Energy_ev-11101.66976
PM7_Electronic_Energy_ev-159635.29231
PM7_Dipole_Debye7.55
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.591
PM7_LUMO_Energy_ev-0.522
PM7_COSMO_Area_square_ang765.93
PM7_COSMO_Volue_cubic_ang1258.1
PM7_Electron_Affinity_ev0.522
PM7_Ionization_Energy_ev9.591
PM7_Energy_Gap_ev9.069
PM7_Global_Hardness_ev4.5345
PM7_Global_Softness_ev0.22053148086889404
PM7_Chemical_Potential_ev-5.0565
PM7_Electronigativity_ev5.0565
PM7_Back_Donation_Energy_ev-1.133625
PM7_Electrophilicity_ev2.81929565001654
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=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)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C49H79O13P/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/h6,8,11-14,17-19,21-23,26-29,41,44-49,52-56H,3-5,7,9-10,15-16,20,24-25,30-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H79O13P/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/h6,8,11-14,17-19,21-23,26-29,41,44-49,52-56H,3-5,7,9-10,15-16,20,24-25,30-40H2,1-2H3,(H,57,58)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:26,25,39,33,45,13,41,9,35,29,15,5,11,1,31,27,7,2,3,28,4,8,6,32,30,12,10,16,14,36,34,42,40,46,43,44,37,38,47,48,49,17,18,19,20,21,22,23,24,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:26,25,39,33,45,13,41,9,35,29,15,5,11,1,31,27,7,2,3,28,4,8,6,32,30,12,10,16,14,36,34,42,40,46,43,44,37,38,47,48,49,17,18,19,20,21,22,23,24,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;s22s23;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13s25;s14;s15;s16;s17;s18;s26;s34;s35;s36;s37s40;s38;s39s41;s42s44;;;s47s48;d17;d18;;s19;s20;s21;s22;s23;;s17s47;s18s49;s24;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;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:10.6402,13.4378,0;9.1107,12.1492,0;8.0344,-2.6622,0;6.6253,-2.5417,0;11.5806,13.0976,0;8.1703,12.4894,0;8.9747,-3.0024,0;6.9655,-1.6014,0;11.9318,11.1287,0;6.6408,11.2008,0;9.3259,-4.9713,0;5.6769,-.0718,0;12.8721,10.7885,0;5.7004,11.5409,0;10.2663,-5.3115,0;6.017,.8686,0;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;13.2233,8.8196,0;11.1442,-10.2338,0;9.8755,12.7935,0;7.2696,-3.3065,0;11.7562,12.1131,0;7.4055,11.8451,0;9.1503,-3.9868,0;6.3212,-.8366,0;13.0477,9.804,0;4.9356,10.8966,0;10.4418,-6.2959,0;5.3728,1.6333,0;2.6413,8.9638,0;2.7956,4.6924,0;10.9686,-9.2493,0;4.1708,10.2524,0;10.6174,-7.2804,0;4.7285,2.3981,0;3.4061,9.6081,0;3.4399,3.9277,0;10.793,-8.2649,0;4.0842,3.1629,0;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;10.5524,13.93,0;9.1985,11.657,0;7.9466,-2.17,0;6.1331,-2.6295,0;11.963,13.4197,0;8.0825,12.9816,0;9.3571,-2.6802,0;7.4577,-1.5136,0;11.5494,10.8065,0;6.7286,10.7085,0;8.9435,-5.2935,0;5.1846,-.1596,0;13.2545,11.1106,0;5.6126,12.0332,0;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;12.7311,8.7318,0;13.7155,8.9074,0;13.3111,8.3273,0;10.652,-10.3216,0;11.6364,-10.146,0;11.232,-10.726,0;10.1976,12.4111,0;9.5533,13.1759,0;6.8872,-3.6287,0;7.5917,-3.6889,0;11.264,12.0253,0;12.2484,12.2009,0;7.7277,11.4627,0;7.0834,12.2275,0;8.6581,-4.0746,0;9.6425,-3.8991,0;5.9388,-1.1587,0;6.7036,-.5144,0;12.5555,9.7162,0;13.54,9.8918,0;5.2578,10.5143,0;4.6135,11.279,0;9.9496,-6.3837,0;10.9341,-6.2082,0;4.9904,1.3112,0;5.7551,1.9555,0;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;4.493,9.87,0;3.8487,10.6347,0;10.1252,-7.3682,0;11.1097,-7.1926,0;4.3461,2.076,0;5.1108,2.7203,0;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;3.7018,2.8407,0;4.4666,3.485,0;.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;
DuplicatesChEBI186997_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186997_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186997_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186997_s0.sdf