CompChem-Database: details for selected entry

ChEBI185362_s0_p7 (99997)

FormulaC49H74O13P
MW902.09
InChIKeyOQHHFSRKZNOOLQ-VOFLJBJVNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms138
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds138
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP5.8
logP8.6051
PSA219.32
MR251.177
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-652.72483
PM7_Total_Energy_ev-11035.41182
PM7_Electronic_Energy_ev-158398.85557
PM7_Dipole_Debye24.86151
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.137
PM7_LUMO_Energy_ev2.201
PM7_COSMO_Area_square_ang708.58
PM7_COSMO_Volue_cubic_ang1169.14
PM7_Electron_Affinity_ev-2.201
PM7_Ionization_Energy_ev6.137
PM7_Energy_Gap_ev8.338
PM7_Global_Hardness_ev4.169
PM7_Global_Softness_ev0.23986567522187574
PM7_Chemical_Potential_ev-1.968
PM7_Electronigativity_ev1.968
PM7_Back_Donation_Energy_ev-1.04225
PM7_Electrophilicity_ev0.46450275845526506
OPENEYE_Name[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[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/C49H75O13P/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/h5-8,11-14,17-19,21-23,26-29,32,34,41,44-49,52-56H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3,(H,57,58)/p-1/fC49H74O13P/q-1
InChI_3D1S/C49H75O13P/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/h5-8,11-14,17-19,21-23,26-29,32,34,41,44-49,52-56H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:29,30,39,40,17,18,13,14,35,36,9,10,5,6,32,34,3,8,1,31,2,4,12,33,38,7,16,11,20,37,42,15,45,19,46,41,43,44,47,48,49,21,22,23,24,25,26,27,28,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;s23;s23;s24;s25;s26s27;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s29;s18s30;s19;s20;s21;s22s41;s42;s43s45;;;s47s48;d21;d22;;s23;s24;s25;s26;s27;;s21s47;s22s49;s28;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;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;/rC:7.0718,12.2412,0;5.5423,10.9526,0;6.8962,13.2256,0;4.6019,11.2928,0;5.0155,13.906,0;-10.6128,15.952,0;3.0723,10.0042,0;-9.3242,14.4224,0;4.8399,14.8905,0;-11.5973,15.7764,0;2.132,10.3443,0;-9.6644,13.4821,0;2.9592,15.5708,0;-12.8859,17.306,0;.6024,9.0558,0;-8.3758,11.9525,0;2.7836,16.5553,0;-13.8703,17.1304,0;-.3379,9.3959,0;-8.716,11.0122,0;-5.4945,7.1883,0;-2.6323,7.4631,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.9029,17.2356,0;-15.1589,18.6599,0;6.307,11.5969,0;5.9559,13.5658,0;3.8371,10.6485,0;-9.9685,15.1872,0;3.8996,15.2306,0;-12.2416,16.5412,0;1.3672,9.7001,0;-9.0201,12.7173,0;1.8432,16.8954,0;-14.5146,17.8952,0;-1.1027,8.7516,0;-8.0717,10.2474,0;-6.1388,7.953,0;-1.8675,8.1073,0;-7.4274,9.4826,0;-6.7831,8.7178,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-5.8347,6.2479,0;-3.5726,7.8032,0;-.5238,4.1843,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.0534,2.8957,0;-4.5101,7.3639,0;-2.4567,6.4786,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;7.542,12.0711,0;5.6301,10.4604,0;7.2786,13.5478,0;4.5141,11.785,0;4.6331,13.5838,0;-10.4427,16.4222,0;3.1601,9.5119,0;-8.832,14.5102,0;5.2223,15.2126,0;-11.7674,15.3062,0;2.0442,10.8366,0;-10.1566,13.3943,0;2.5768,15.2486,0;-12.7158,17.7761,0;.6902,8.5635,0;-7.8836,12.0403,0;3.166,16.8774,0;-14.0404,16.6602,0;-.4257,9.8882,0;-9.2082,10.9244,0;-.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;.7328,16.7654,0;1.073,17.7058,0;.4327,17.4057,0;-14.7765,18.9821,0;-15.5413,18.3378,0;-15.4811,19.0423,0;6.6292,11.2145,0;5.9849,11.9793,0;5.7858,13.0956,0;6.126,14.036,0;4.1593,10.2661,0;3.515,11.0309,0;-9.5861,15.5094,0;-10.3509,14.8651,0;3.7295,14.7604,0;4.0696,15.7008,0;-11.8592,16.8633,0;-12.624,16.219,0;1.6894,9.3177,0;1.0451,10.0824,0;-8.6377,13.0394,0;-9.4025,12.3952,0;1.6732,16.4252,0;2.0133,17.3656,0;-14.1322,18.2173,0;-14.897,17.573,0;-.7806,8.3692,0;-1.4249,9.134,0;-7.6893,10.5695,0;-8.4541,9.9252,0;-6.5212,7.6309,0;-5.7564,8.2752,0;-2.1896,8.4897,0;-1.5453,7.725,0;-7.045,9.8047,0;-7.8098,9.1605,0;-7.1655,8.3957,0;-6.4007,9.04,0;-4.2481,6.2769,0;-3.4834,6.9212,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-3.6039,5.5121,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI185362_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185362_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185362_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185362_s0_p7.sdf