CompChem-Database: details for selected entry

ChEBI191916_s0 (105634)

FormulaC49H89O18P
MW997.21
InChIKeyIDBFQDQXQJSREL-QTEXIVNWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms68
Number_Rings2
Number_Bonds158
Rotat_Bonds50
Unbranched_Chain17
Chiral_Centers12
ONatoms18
HB_Donor9
HB_Acceptor12
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP7.74
logP5.8807
PSA298.47
MR258.511
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-971.44399
PM7_Total_Energy_ev-12716.56422
PM7_Electronic_Energy_ev-190793.15485
PM7_Dipole_Debye2.32367
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.359
PM7_LUMO_Energy_ev-0.743
PM7_COSMO_Area_square_ang844.36
PM7_COSMO_Volue_cubic_ang1302.28
PM7_Electron_Affinity_ev0.743
PM7_Ionization_Energy_ev9.359
PM7_Energy_Gap_ev8.616
PM7_Global_Hardness_ev4.308
PM7_Global_Softness_ev0.23212627669452182
PM7_Chemical_Potential_ev-5.051
PM7_Electronigativity_ev5.051
PM7_Back_Donation_Energy_ev-1.077
PM7_Electrophilicity_ev2.961072539461467
OPENEYE_Name[(2~{R})-2-[(9~{Z},12~{Z})-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexoxy]phosphoryl]oxy-propyl] octadecanoate
SMILESC(=CCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI1/C49H89O18P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(51)62-34-36(64-39(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-63-68(60,61)67-48-45(58)43(56)42(55)44(57)47(48)66-49-46(59)41(54)40(53)37(33-50)65-49/h8,10,14,16,36-37,40-50,53-59H,3-7,9,11-13,15,17-35H2,1-2H3,(H,60,61)/f/h60H
InChI_3D1S/C49H89O18P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(51)62-34-36(64-39(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-63-68(60,61)67-48-45(58)43(56)42(55)44(57)47(48)66-49-46(59)41(54)40(53)37(33-50)65-49/h8,10,14,16,36-37,40-50,53-59H,3-7,9,11-13,15,17-35H2,1-2H3,(H,60,61)/b10-8-,16-14-/t36-,37+,40-,41+,42-,43+,44+,45+,46-,47-,48-,49-/m1/s1
AuxInfo1/1/N:19,18,27,26,31,21,35,3,38,1,40,20,42,2,44,4,46,45,22,43,41,28,39,32,37,36,33,34,29,30,23,24,25,47,48,49,16,5,6,14,11,7,8,9,10,15,12,13,17,61,50,51,59,58,54,55,56,57,60,52,62,63,67,64,53,65,66,68/E:(60,61)/F:19,18,27,26,31,21,35,3,38,1,40,20,42,2,44,4,46,45,22,43,41,28,39,32,37,36,33,34,29,30,23,24,25,47,48,49,16,5,6,14,11,7,8,9,10,15,12,13,17,61,50,51,59,58,54,55,56,57,60,62,52,63,67,64,53,65,66,68/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;;s9;s10s12;s11;s11;s14;s15;;;s1s2;s3;s4;s5;s6;s16;s18s21;s19;s22;s23;s24;s27;s28;s29;s30;s31;s32s34;s33;s35;s37;s38;s39;s40;s41;s42;s43;s44s45;;;s47s48;d5;d6;;s16s17;s7;s8;s9;s10;s11;s14;s15;s25;;s5s47;s6s49;s12s17;s13;s48;d52s62s66s67;s1;s2;s3;s4;s7;s8;s9;s10;s11;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;s47;s48;s48;s49;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:15.808,-4.6562,0;14.5194,-3.1267,0;16.7925,-4.4806,0;13.535,-3.3022,0;8.1058,5.6782,0;8.3806,2.816,0;2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;3.5532,4.0831,0;;1.8182,4.0831,0;2.6857,3.5754,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;17.813,-1.6595,0;21.1071,16.6312,0;15.1637,-3.8914,0;17.1326,-3.5403,0;12.8907,-2.5375,0;8.8706,6.3225,0;9.0249,2.0512,0;-1.4725,3.1448,0;17.4728,-2.5999,0;20.3423,15.9869,0;12.2464,-1.7727,0;9.6354,6.9668,0;9.6692,1.2864,0;19.5775,15.3426,0;11.6021,-1.0079,0;10.4002,7.6111,0;10.3135,.5217,0;18.8127,14.6983,0;10.9578,-.2431,0;11.1649,8.2554,0;18.0479,14.054,0;11.9297,8.8997,0;17.2832,13.4098,0;12.6945,9.544,0;16.5184,12.7655,0;13.4593,10.1883,0;15.7536,12.1212,0;14.2241,10.8326,0;14.9888,11.4769,0;7.5166,4.0495,0;5.9871,2.7609,0;6.7519,3.4052,0;7.1655,6.0184,0;8.7208,3.7563,0;3.6927,.828,0;0,2.0104,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;5.276,4.3904,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1018,.7075,0;8.2814,4.6938,0;7.3961,2.6404,0;1.2132,2.441,0;3.8132,2.2371,0;5.2223,2.1166,0;4.4575,1.4723,0;15.6379,-5.1264,0;14.6895,-2.6565,0;17.1146,-4.863,0;13.3649,-3.7724,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;3.7261,3.614,0;-.321,-.3833,0;1.326,4.1709,0;2.3636,3.193,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;18.2832,-1.8296,0;17.3428,-1.4894,0;17.9831,-1.1894,0;21.4292,16.2488,0;20.7849,17.0136,0;21.4894,16.9534,0;15.5461,-3.5693,0;14.7813,-4.2136,0;16.6625,-3.3702,0;17.6028,-3.7103,0;13.2731,-2.2153,0;12.5083,-2.8596,0;8.5485,6.7049,0;9.1928,5.9401,0;9.4073,2.3734,0;8.6425,1.7291,0;-1.9417,2.9719,0;-1.0033,3.3177,0;17.943,-2.77,0;17.0026,-2.4298,0;20.0201,16.3693,0;20.6644,15.6045,0;12.6288,-1.4505,0;11.864,-2.0948,0;9.3132,7.3492,0;9.9575,6.5844,0;10.0516,1.6086,0;9.2868,.9643,0;19.2554,15.725,0;19.8996,14.9602,0;11.9845,-.6858,0;11.2197,-1.3301,0;10.078,7.9935,0;10.7223,7.2287,0;9.9311,.1995,0;10.6959,.8438,0;18.4906,15.0807,0;19.1349,14.316,0;11.3402,.079,0;10.5754,-.5653,0;11.4871,7.873,0;10.8428,8.6378,0;17.7258,14.4364,0;18.3701,13.6717,0;12.2519,8.5173,0;11.6076,9.2821,0;16.961,13.7921,0;17.6053,13.0274,0;13.0166,9.1616,0;12.3723,9.9264,0;16.1962,13.1478,0;16.8405,12.3831,0;13.7814,9.8059,0;13.1371,10.5707,0;15.4315,12.5036,0;16.0758,11.7388,0;14.5462,10.4502,0;13.9019,11.215,0;14.6667,11.8593,0;15.311,11.0945,0;7.1945,4.4319,0;7.8388,3.6671,0;5.6649,3.1433,0;6.3092,2.3785,0;6.4297,3.7876,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1694,0;5.4461,4.8606,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;4.9317,.2373,0;
DuplicatesChEBI191916_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191916_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191916_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191916_s0.sdf