CompChem-Database: details for selected entry

ChEBI186179_s0 (100728)

FormulaC50H93O18P
MW1013.25
InChIKeyYBWZKQNCOYMCMO-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms69
Number_Rings2
Number_Bonds163
Rotat_Bonds52
Unbranched_Chain17
Chiral_Centers12
ONatoms18
HB_Donor9
HB_Acceptor12
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP8.88
logP6.4948
PSA298.47
MR263.792
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-997.62158
PM7_Total_Energy_ev-12894.2158
PM7_Electronic_Energy_ev-192063.39235
PM7_Dipole_Debye3.50345
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.708
PM7_LUMO_Energy_ev-0.785
PM7_COSMO_Area_square_ang864.66
PM7_COSMO_Volue_cubic_ang1328.07
PM7_Electron_Affinity_ev0.785
PM7_Ionization_Energy_ev9.708
PM7_Energy_Gap_ev8.923
PM7_Global_Hardness_ev4.4615
PM7_Global_Softness_ev0.2241398632746834
PM7_Chemical_Potential_ev-5.2465
PM7_Electronigativity_ev5.2465
PM7_Back_Donation_Energy_ev-1.115375
PM7_Electrophilicity_ev3.084810293623221
OPENEYE_Name[(1~{R})-1-(heptadecanoyloxymethyl)-2-[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-ethyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)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/C50H93O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(53)65-37(35-63-39(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-64-69(61,62)68-49-46(59)44(57)43(56)45(58)48(49)67-50-47(60)42(55)41(54)38(34-51)66-50/h17,19,37-38,41-51,54-60H,3-16,18,20-36H2,1-2H3,(H,61,62)/f/h61H
InChI_3D1S/C50H93O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(53)65-37(35-63-39(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-64-69(61,62)68-49-46(59)44(57)43(56)45(58)48(49)67-50-47(60)42(55)41(54)38(34-51)66-50/h17,19,37-38,41-51,54-60H,3-16,18,20-36H2,1-2H3,(H,61,62)/b19-17-/t37-,38+,41-,42+,43-,44+,45+,46+,47-,48-,49-,50-/m1/s1
AuxInfo1/1/N:16,17,23,24,29,30,35,36,38,40,32,42,26,44,19,46,2,47,1,45,18,43,25,41,31,39,37,33,34,27,28,20,21,22,48,49,50,14,3,4,12,9,5,6,7,8,13,10,11,15,62,51,52,60,59,55,56,57,58,61,53,63,64,68,65,54,66,67,69/E:(61,62)/F:16,17,23,24,29,30,35,36,38,40,32,42,26,44,19,46,2,47,1,45,18,43,25,41,31,39,37,33,34,27,28,20,21,22,48,49,50,14,3,4,12,9,5,6,7,8,13,10,11,15,62,51,52,60,59,55,56,57,58,61,63,53,64,68,65,54,66,67,69/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;;s7;s8s10;s9;s9;s12;s13;;;s1;s2;s3;s4;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31s34;s32s35;s33;s36;s39;s40;s41;s42;s43;s44;s45s46;;;s48s49;d3;d4;;s14s15;s5;s6;s7;s8;s9;s12;s13;s22;;s3s48;s4s50;s10s15;s11;s49;d53s63s67s68;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;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;s49;s50;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:13.535,-3.3022,0;14.5194,-3.1267,0;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;17.2408,4.3963,0;20.3423,15.9869,0;12.8907,-2.5375,0;14.8596,-2.1863,0;8.8706,6.3225,0;9.0249,2.0512,0;-1.4725,3.1448,0;16.9006,3.4559,0;19.5775,15.3426,0;12.2464,-1.7727,0;15.1998,-1.2459,0;9.6354,6.9668,0;9.6692,1.2864,0;16.5604,2.5155,0;18.8127,14.6983,0;11.6021,-1.0079,0;15.5399,-.3056,0;10.4002,7.6111,0;10.3135,.5217,0;16.2203,1.5752,0;18.0479,14.0541,0;10.9578,-.2431,0;15.8801,.6348,0;11.1649,8.2554,0;17.2832,13.4098,0;11.9297,8.8997,0;16.5184,12.7655,0;12.6945,9.544,0;15.7536,12.1212,0;13.4593,10.1883,0;14.9888,11.4769,0;14.224,10.8326,0;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;7.3962,2.6404,0;1.2132,2.441,0;3.8132,2.2371,0;5.2223,2.1166,0;4.4575,1.4723,0;13.3649,-3.7724,0;14.8416,-3.509,0;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;17.711,4.2262,0;16.7706,4.5663,0;17.4109,4.8664,0;20.6644,15.6045,0;20.0201,16.3693,0;20.7247,16.3091,0;13.2731,-2.2153,0;12.5083,-2.8596,0;14.3894,-2.0162,0;15.3298,-2.3564,0;9.1928,5.9401,0;8.5485,6.7049,0;9.4073,2.3734,0;8.6425,1.7291,0;-1.9417,2.9719,0;-1.0033,3.3177,0;16.4304,3.626,0;17.3708,3.2858,0;19.2553,15.725,0;19.8996,14.9603,0;11.864,-2.0948,0;12.6288,-1.4505,0;14.7296,-1.0758,0;15.6699,-1.416,0;9.9575,6.5844,0;9.3132,7.3492,0;10.0516,1.6086,0;9.2868,.9643,0;17.0306,2.3454,0;16.0903,2.6856,0;18.4906,15.0807,0;19.1349,14.316,0;11.2197,-1.3301,0;11.9845,-.6858,0;15.0698,-.1355,0;16.0101,-.4756,0;10.7223,7.2287,0;10.078,7.9935,0;10.6959,.8438,0;9.9311,.1995,0;16.6905,1.4051,0;15.7501,1.7453,0;17.7258,14.4364,0;18.3701,13.6717,0;10.5754,-.5653,0;11.3402,.079,0;15.4099,.8049,0;16.3503,.4647,0;11.4871,7.873,0;10.8428,8.6378,0;16.961,13.7922,0;17.6053,13.0274,0;12.2519,8.5173,0;11.6076,9.2821,0;16.1962,13.1479,0;16.8405,12.3831,0;13.0166,9.1616,0;12.3723,9.9264,0;15.4315,12.5036,0;16.0757,11.7388,0;13.7814,9.8059,0;13.1371,10.5707,0;14.6667,11.8593,0;15.311,11.0945,0;14.5462,10.4502,0;13.9019,11.215,0;7.1945,4.4319,0;7.8388,3.6671,0;6.3092,2.3785,0;5.6649,3.1433,0;6.4297,3.7876,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1695,0;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;
DuplicatesChEBI186179_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186179_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186179_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186179_s0.sdf