CompChem-Database: details for selected entry

ChEBI178152_s0 (94304)

FormulaC49H88O15
MW917.23
InChIKeyQZXMUPATKGLZAP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms64
Number_Rings2
Number_Bonds153
Rotat_Bonds47
Unbranched_Chain17
Chiral_Centers11
ONatoms15
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors13
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP9.12
logP6.3769
PSA231.13
MR247.524
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-767.25295
PM7_Total_Energy_ev-11638.54351
PM7_Electronic_Energy_ev-174751.45096
PM7_Dipole_Debye3.43173
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.461
PM7_LUMO_Energy_ev0.878
PM7_COSMO_Area_square_ang762.59
PM7_COSMO_Volue_cubic_ang1285.48
PM7_Electron_Affinity_ev-0.878
PM7_Ionization_Energy_ev9.461
PM7_Energy_Gap_ev10.339
PM7_Global_Hardness_ev5.1695
PM7_Global_Softness_ev0.19344230583228553
PM7_Chemical_Potential_ev-4.2915
PM7_Electronigativity_ev4.2915
PM7_Back_Donation_Energy_ev-1.292375
PM7_Electrophilicity_ev1.7813107892446078
OPENEYE_Name[(1~{R})-1-(hexadecanoyloxymethyl)-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] (9~{E},12~{E})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI1/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3
InChI_3D1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11+,18-17+/t37-,38-,39+,42-,43+,44-,45-,46-,47-,48+,49-/m0/s1
AuxInfo1/0/N:17,18,26,27,32,33,28,37,20,40,3,42,1,44,19,46,2,4,45,21,43,29,41,34,39,38,35,36,30,31,22,23,24,47,48,25,49,13,14,5,6,9,10,7,8,11,12,16,15,60,50,51,56,57,54,55,58,59,61,64,63,62,52,53/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s7;s8;s7;s8;s9;s10;s11;s12;;;s1s2;s3;s4;s5;s6;s13;s14;s17;s18;s20;s21;s22;s23;s26s28;s27;s29;s30;s31;s33;s34s36;s35;s37;s39;s40;s41;s42;s43;s44s45;;;s47s48;d5;d6;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s24;s5s47;s6s49;s15s25;s16s48;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s54;s55;s56;s57;s58;s59;s60;/rC:10.5247,15.7547,0;9.1172,15.8919,0;11.5112,15.9187,0;8.1809,16.2431,0;-.863,10.9203,0;2.0023,11.1613,0;;4.1583,5.7149,0;-.8675,.4975,0;3.2908,5.2175,0;.8675,.4975,0;4.1671,6.7149,0;-.8675,1.5027,0;2.4232,5.7252,0;.8675,1.5027,0;3.2996,7.2226,0;14.6873,12.0571,0;-12.3108,2.7995,0;9.8895,16.5271,0;12.1464,15.1464,0;7.4086,15.6079,0;-1.4982,11.6927,0;2.7746,11.7965,0;-1.4725,3.1448,0;1.8182,4.0831,0;14.0521,12.8294,0;-11.5385,3.4348,0;12.7817,14.374,0;6.6362,14.9727,0;-2.2706,11.0574,0;3.5469,12.4318,0;13.4169,13.6017,0;-10.7662,4.07,0;5.8639,14.3374,0;-3.0429,10.4222,0;4.3193,13.067,0;-9.9939,4.7052,0;5.0916,13.7022,0;-3.8152,9.787,0;-9.2215,5.3404,0;-4.5876,9.1518,0;-8.4492,5.9757,0;-5.3599,8.5165,0;-7.6769,6.6109,0;-6.1322,7.8813,0;-6.9045,7.2461,0;.7587,10.312,0;2.0291,8.7673,0;1.3939,9.5396,0;-1.2143,9.984,0;1.066,11.5126,0;0,2.0104,0;2.4232,6.7304,0;1.1236,-1.3417,0;5.8838,6.007,0;-1.4629,-1.1481,0;4.4103,3.8725,0;2.5912,.7997,0;4.7769,8.3552,0;-1.8182,4.0831,0;.1235,11.0843,0;2.1662,10.1748,0;1.4725,3.1448,0;2.6643,7.995,0;10.3491,15.2866,0;9.1992,15.3986,0;11.6868,16.3868,0;8.0989,16.7363,0;-.321,-.3833,0;4.327,5.2442,0;-1.36,.5838,0;2.9675,4.8361,0;1.0376,.0273,0;4.6588,6.6242,0;-1.3597,1.4149,0;1.931,5.813,0;1.3597,1.4149,0;3.624,7.6031,0;14.3012,11.7394,0;15.0735,12.3747,0;15.0049,11.6709,0;-11.9932,2.4134,0;-12.6285,3.1857,0;-12.697,2.4819,0;9.5719,16.9132,0;10.2757,16.8447,0;11.7603,14.8288,0;12.5326,15.464,0;7.7262,15.2217,0;7.091,15.994,0;-1.1121,12.0103,0;-1.8159,12.0788,0;2.457,12.1827,0;3.0922,11.4104,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.2874,3.9103,0;1.349,4.256,0;14.4383,13.147,0;13.6659,12.5118,0;-11.8561,3.8209,0;-11.2209,3.0486,0;12.3955,14.0564,0;13.1678,14.6917,0;6.9539,14.5865,0;6.3186,15.3588,0;-1.953,10.6713,0;-2.5882,11.4436,0;3.2293,12.8179,0;3.8645,12.0456,0;13.803,13.9193,0;13.0307,13.2841,0;-11.0838,4.4562,0;-10.4486,3.6838,0;6.1815,13.9513,0;5.5463,14.7236,0;-2.7253,10.0361,0;-3.3605,10.8084,0;4.0016,13.4531,0;4.6369,12.6808,0;-10.3115,5.0914,0;-9.6762,4.319,0;5.4092,13.316,0;4.774,14.0884,0;-3.4976,9.4008,0;-4.1328,10.1732,0;-9.5391,5.7266,0;-8.9039,4.9543,0;-4.2699,8.7656,0;-4.9052,9.5379,0;-8.7668,6.3618,0;-8.1316,5.5895,0;-5.0423,8.1304,0;-5.6775,8.9027,0;-7.9945,6.997,0;-7.3593,6.2247,0;-5.8146,7.4952,0;-6.4498,8.2675,0;-7.2222,7.6323,0;-6.5869,6.8599,0;.3725,9.9943,0;1.1448,10.6296,0;2.4153,9.0849,0;1.643,8.4497,0;1.0077,9.222,0;.9521,-1.8113,0;6.2025,5.6217,0;-1.9551,-1.2359,0;4.2374,3.4033,0;2.9122,.4164,0;5.2699,8.4387,0;-2.311,4.168,0;
DuplicatesChEBI178152_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178152_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178152_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178152_s0.sdf