CompChem-Database: details for selected entry

ChEBI185949_s0 (100527)

FormulaC50H89O18P
MW1009.22
InChIKeyYAAAXTFVRBNUAN-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms69
Number_Rings2
Number_Bonds159
Rotat_Bonds50
Unbranched_Chain18
Chiral_Centers12
ONatoms18
HB_Donor9
HB_Acceptor12
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP7.17
logP6.0468
PSA298.47
MR262.844
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-938.05031
PM7_Total_Energy_ev-12838.64793
PM7_Electronic_Energy_ev-187309.15395
PM7_Dipole_Debye7.00312
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.522
PM7_LUMO_Energy_ev-1.01
PM7_COSMO_Area_square_ang906.67
PM7_COSMO_Volue_cubic_ang1335.55
PM7_Electron_Affinity_ev1.01
PM7_Ionization_Energy_ev9.522
PM7_Energy_Gap_ev8.512
PM7_Global_Hardness_ev4.256
PM7_Global_Softness_ev0.2349624060150376
PM7_Chemical_Potential_ev-5.266
PM7_Electronigativity_ev5.266
PM7_Back_Donation_Energy_ev-1.064
PM7_Electrophilicity_ev3.25784257518797
OPENEYE_Name[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]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] (9~{Z},12~{Z})-nonadeca-9,12-dienoate
SMILESC(=CCCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCC
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)O[C@@H](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)COC(=O)CCCCCCC/C=C/C/C=CCCCCCC
InChI1/C50H89O18P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(52)63-35-37(65-40(53)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)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/h13-16,18-19,37-38,41-51,54-60H,3-12,17,20-36H2,1-2H3,(H,61,62)/f/h61H
InChI_3D1S/C50H89O18P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(52)63-35-37(65-40(53)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)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/h13-16,18-19,37-38,41-51,54-60H,3-12,17,20-36H2,1-2H3,(H,61,62)/b15-13-,16-14-,19-18-/t37-,38+,41-,42+,43-,44+,45+,46+,47-,48-,49-,50-/m1/s1
AuxInfo1/1/N:20,21,30,31,38,39,40,42,32,34,23,25,3,5,1,6,22,2,4,26,24,33,35,41,43,46,47,44,45,36,37,27,28,29,48,49,50,18,7,8,16,13,9,10,11,12,17,14,15,19,62,51,52,60,59,55,56,57,58,61,53,63,64,68,65,54,66,67,69/E:(61,62)/F:20,21,30,31,38,39,40,42,32,34,23,25,3,5,1,6,22,2,4,26,24,33,35,41,43,46,47,44,45,36,37,27,28,29,48,49,50,18,7,8,16,13,9,10,11,12,17,14,15,19,62,51,52,60,59,55,56,57,58,61,63,53,64,68,65,54,66,67,69/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;;s11;s12s14;s13;s13;s16;s17;;;s1s2;s3;s4;s5;s6;s7;s8;s18;s20;s21;s23;s24;s25;s26;s27;s28;s30;s31;s32s38;s33;s34s39;s35;s36;s37;s41s44;s43s45;;;s48s49;d7;d8;;s18s19;s9;s10;s11;s12;s13;s16;s17;s29;;s7s48;s8s50;s14s19;s15;s49;d53s63s67s68;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;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:16.694,11.781,0;15.1644,10.4924,0;17.6343,11.4408,0;14.2241,10.8326,0;13.1948,-4.2426,0;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;22.223,15.3066,0;17.0606,-8.8313,0;15.9292,11.1367,0;18.3991,12.0851,0;13.4593,10.1883,0;13.8391,-5.0074,0;12.8907,-2.5375,0;8.8706,6.3225,0;9.0249,2.0512,0;-1.4725,3.1448,0;21.4582,14.6623,0;16.4163,-8.0665,0;19.1639,12.7294,0;12.6945,9.544,0;14.4834,-5.7722,0;12.2464,-1.7727,0;9.6354,6.9668,0;9.6692,1.2864,0;20.6934,14.018,0;15.772,-7.3017,0;19.9287,13.3737,0;11.9297,8.8997,0;15.1277,-6.5369,0;11.6021,-1.0079,0;10.4002,7.6111,0;10.3135,.5216,0;11.1649,8.2554,0;10.9578,-.2431,0;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;16.6062,12.2732,0;15.2522,10.0002,0;17.7221,10.9486,0;14.1363,11.3248,0;12.7026,-4.3304,0;14.0272,-3.2144,0;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;21.9009,15.689,0;22.5452,14.9242,0;22.6054,15.6287,0;17.4429,-8.5091,0;16.6782,-9.1534,0;17.3827,-9.2137,0;16.2513,10.7543,0;15.607,11.5191,0;18.077,12.4675,0;18.7213,11.7027,0;13.7814,9.8059,0;13.1371,10.5707,0;14.2215,-4.6852,0;13.4567,-5.3295,0;12.5083,-2.8596,0;13.2731,-2.2153,0;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;21.7804,14.2799,0;21.1361,15.0447,0;16.0339,-8.3886,0;16.7987,-7.7443,0;18.8417,13.1118,0;19.486,12.347,0;13.0166,9.1616,0;12.3723,9.9264,0;14.8658,-5.45,0;14.101,-6.0943,0;11.864,-2.0948,0;12.6288,-1.4505,0;9.3132,7.3492,0;9.9575,6.5844,0;10.0516,1.6086,0;9.2868,.9643,0;21.0156,13.6356,0;20.3713,14.4004,0;15.3896,-7.6239,0;16.1544,-6.9796,0;19.6065,13.7561,0;20.2508,12.9913,0;12.2519,8.5173,0;11.6076,9.2821,0;15.5101,-6.2148,0;14.7453,-6.8591,0;11.2197,-1.3301,0;11.9845,-.6858,0;10.078,7.9935,0;10.7223,7.2287,0;10.6959,.8438,0;9.9311,.1995,0;11.4871,7.873,0;10.8428,8.6378,0;10.5754,-.5653,0;11.3402,.079,0;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;
DuplicatesChEBI185949_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185949_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185949_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185949_s0.sdf