CompChem-Database: details for selected entry

ChEBI185488_s0 (100117)

FormulaC47H83O12P
MW871.14
InChIKeyKUSMYGFSWXJQFP-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds143
Rotat_Bonds45
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP9.8
logP9.7659
PSA202.25
MR243.733
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-651.30388
PM7_Total_Energy_ev-10616.25816
PM7_Electronic_Energy_ev-147590.99142
PM7_Dipole_Debye6.44156
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.325
PM7_LUMO_Energy_ev-0.383
PM7_COSMO_Area_square_ang833.68
PM7_COSMO_Volue_cubic_ang1218.24
PM7_Electron_Affinity_ev0.383
PM7_Ionization_Energy_ev9.325
PM7_Energy_Gap_ev8.942
PM7_Global_Hardness_ev4.471
PM7_Global_Softness_ev0.22366360993066428
PM7_Chemical_Potential_ev-4.854
PM7_Electronigativity_ev4.854
PM7_Back_Donation_Energy_ev-1.11775
PM7_Electrophilicity_ev2.6349044956385597
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/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/C47H83O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,35,37,40,42-47,49-53H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-34,36,38-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H83O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,35,37,40,42-47,49-53H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-34,36,38-39H2,1-2H3,(H,54,55)/b8-6-,14-12-,22-18-,28-26-,37-35-/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:19,18,27,23,31,7,33,5,35,21,37,3,39,1,41,20,43,2,44,42,40,4,38,22,36,6,34,8,32,24,29,28,25,30,9,26,10,45,46,47,11,12,13,14,15,16,17,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:19,18,27,23,31,7,33,5,35,21,37,3,39,1,41,20,43,2,44,42,40,4,38,22,36,6,34,8,32,24,29,28,25,30,9,26,10,45,46,47,11,12,13,14,15,16,17,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(43,44)(45,46)(50,51)(52,53)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;s12;s12;s13;s14;s15s16;;;s1s2;s3s5;s4s6;s7s18;s8;s9;s11;s19;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42s43;;;s45s46;d11;;s12;s13;s14;s15;s16;;s10s45;s11s47;s17;s46;d49s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;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:-6.4577,10.2995,0;-5.7774,12.1803,0;-5.8134,9.5348,0;-4.7929,12.3558,0;-6.4937,7.654,0;-3.5043,10.8263,0;-5.8495,6.8893,0;-2.5198,11.0019,0;4.2404,7.0655,0;3.4757,6.4213,0;.7016,7.178,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.5298,5.0085,0;21.167,.9425,0;-6.1175,11.2399,0;-6.1536,8.5944,0;-4.1486,11.5911,0;-6.1896,5.9489,0;-1.8755,10.2371,0;5.1808,6.7254,0;.0573,7.9428,0;20.2266,1.2826,0;-1.2313,9.4723,0;6.1212,6.3852,0;-.587,8.7075,0;19.2863,1.6228,0;7.0615,6.045,0;18.3459,1.963,0;8.0019,5.7049,0;17.4055,2.3031,0;8.9423,5.3647,0;16.4652,2.6433,0;9.8826,5.0245,0;15.5248,2.9835,0;10.823,4.6843,0;14.5845,3.3237,0;11.7634,4.3442,0;13.6441,3.6638,0;12.7037,4.004,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.6861,7.3536,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;.3615,6.2376,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-6.9499,10.2117,0;-6.0995,12.5627,0;-5.3212,9.6225,0;-4.6228,12.826,0;-6.986,7.5662,0;-3.6744,10.3561,0;-5.3572,6.977,0;-2.3498,11.4721,0;4.1527,7.5578,0;3.5635,5.929,0;-.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;-7,5.1786,0;-6.0596,4.8384,0;-6.6999,4.5383,0;20.9969,.4723,0;21.3371,1.4126,0;21.6372,.7724,0;-6.5877,11.41,0;-5.6473,11.0698,0;-6.6238,8.7645,0;-5.6834,8.4243,0;-4.531,11.2689,0;-3.7662,11.9132,0;-6.6598,6.119,0;-5.7194,5.7788,0;-2.2579,9.9149,0;-1.4932,10.5592,0;5.0107,6.2552,0;5.3509,7.1956,0;.4397,8.2649,0;-.3251,7.6206,0;20.3967,1.7528,0;20.0565,.8125,0;-1.6136,9.1502,0;-.8489,9.7945,0;5.9511,5.915,0;6.2913,6.8554,0;-.2046,9.0297,0;-.9693,8.3854,0;19.4564,2.093,0;19.1162,1.1526,0;6.8915,5.5748,0;7.2316,6.5152,0;18.516,2.4332,0;18.1758,1.4928,0;7.8318,5.2347,0;8.172,6.175,0;17.5756,2.7733,0;17.2355,1.833,0;8.7722,4.8945,0;9.1124,5.8349,0;16.6353,3.1135,0;16.2951,2.1731,0;9.7125,4.5543,0;10.0527,5.4947,0;15.6949,3.4537,0;15.3547,2.5133,0;10.6529,4.2142,0;10.9931,5.1545,0;14.7545,3.7938,0;14.4144,2.8535,0;11.5933,3.874,0;11.9334,4.8144,0;13.8142,4.134,0;13.474,3.1937,0;12.5336,3.5338,0;12.8738,4.4742,0;2.0927,5.7347,0;1.4484,6.4995,0;-.0812,5.2109,0;.5631,4.4462,0;1.3279,5.0904,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI185488_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185488_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185488_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185488_s0.sdf