CompChem-Database: details for selected entry

ChEBI185852_s0 (100437)

FormulaC47H81O13P
MW885.12
InChIKeyMKDJOEIWGGOVAR-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds142
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.74
logP8.9449
PSA219.32
MR243.933
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-699.77823
PM7_Total_Energy_ev-10884.93582
PM7_Electronic_Energy_ev-159730.12924
PM7_Dipole_Debye4.07097
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.431
PM7_LUMO_Energy_ev-0.656
PM7_COSMO_Area_square_ang733.89
PM7_COSMO_Volue_cubic_ang1199.28
PM7_Electron_Affinity_ev0.656
PM7_Ionization_Energy_ev9.431
PM7_Energy_Gap_ev8.775
PM7_Global_Hardness_ev4.3875
PM7_Global_Softness_ev0.22792022792022792
PM7_Chemical_Potential_ev-5.0435
PM7_Electronigativity_ev5.0435
PM7_Back_Donation_Energy_ev-1.096875
PM7_Electrophilicity_ev2.8987911396011397
OPENEYE_Name[(1~{R})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-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(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/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/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(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)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,39,42-47,50-54H,3-10,12,15,19,22-23,25,27-38H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(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)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,39,42-47,50-54H,3-10,12,15,19,22-23,25,27-38H2,1-2H3,(H,55,56)/b13-11-,16-14-,18-17-,21-20-,26-24-/t39-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:19,20,30,31,38,39,32,41,24,34,7,26,5,9,22,10,3,1,21,2,4,23,27,6,35,8,42,25,44,33,43,40,36,37,28,29,45,46,47,11,12,13,14,15,16,17,18,48,49,51,52,53,54,55,50,56,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:19,20,30,31,38,39,32,41,24,34,7,26,5,9,22,10,3,1,21,2,4,23,27,6,35,8,42,25,44,33,43,40,36,37,28,29,45,46,47,11,12,13,14,15,16,17,18,48,49,51,52,53,54,55,56,50,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s13;s13;s14;s15;s16s17;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s19;s20;s24;s25;s26;s27;s28;s29;s30s32;s31;s33s37;s34s39;s35;s36;s42s43;;;s45s46;d11;d12;;s13;s14;s15;s16;s17;;s11s45;s12s47;s18;s46;d50s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s51;s52;s53;s54;s55;s56;/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;8.9351,13.1336,0;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;11.1442,-10.2338,0;13.5238,16.9994,0;7.2696,-3.3065,0;9.1503,-3.9868,0;6.3212,-.8366,0;10.4418,-6.2959,0;5.3728,1.6333,0;9.6999,13.7779,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;10.9686,-9.2493,0;12.759,16.3551,0;10.6174,-7.2804,0;4.7285,2.3981,0;10.4647,14.4222,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;10.793,-8.2649,0;11.9942,15.7108,0;4.0842,3.1629,0;11.2294,15.0665,0;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;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;9.0229,12.6414,0;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;10.652,-10.3216,0;11.6364,-10.146,0;11.232,-10.726,0;13.2016,17.3818,0;13.8459,16.617,0;13.9062,17.3216,0;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;9.3777,14.1603,0;10.022,13.3956,0;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;11.4608,-9.1615,0;10.4764,-9.3371,0;13.0811,15.9727,0;12.4368,16.7375,0;10.1252,-7.3682,0;11.1097,-7.1926,0;4.3461,2.076,0;5.1108,2.7203,0;10.1425,14.8046,0;10.7868,14.0398,0;6.7873,11.8028,0;6.143,12.5676,0;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;12.3164,15.3284,0;11.6721,16.0932,0;3.7018,2.8407,0;4.4666,3.485,0;10.9073,15.4489,0;11.5516,14.6841,0;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;
DuplicatesChEBI185852_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185852_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185852_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185852_s0.sdf