CompChem-Database: details for selected entry

ChEBI183180_s0 (98035)

FormulaC49H84O15
MW913.19
InChIKeyBYUNSMLIYJGGEO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms64
Number_Rings2
Number_Bonds149
Rotat_Bonds45
Unbranched_Chain17
Chiral_Centers11
ONatoms15
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors13
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP7.41
logP5.9289
PSA231.13
MR246.576
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-710.16938
PM7_Total_Energy_ev-11582.72621
PM7_Electronic_Energy_ev-175244.58258
PM7_Dipole_Debye3.29609
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.354
PM7_LUMO_Energy_ev0.702
PM7_COSMO_Area_square_ang768.93
PM7_COSMO_Volue_cubic_ang1233.65
PM7_Electron_Affinity_ev-0.702
PM7_Ionization_Energy_ev9.354
PM7_Energy_Gap_ev10.056
PM7_Global_Hardness_ev5.028
PM7_Global_Softness_ev0.19888623707239458
PM7_Chemical_Potential_ev-4.326
PM7_Electronigativity_ev4.326
PM7_Back_Donation_Energy_ev-1.257
PM7_Electrophilicity_ev1.8610059665871121
OPENEYE_Name[(2~{R})-2-[(~{Z})-hexadec-7-enoyl]oxy-3-[(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-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCC=CCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCC(=O)O[C@H](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)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C49H84O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-19,22,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,20-21,23-36H2,1-2H3
InChI_3D1S/C49H84O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-19,22,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,20-21,23-36H2,1-2H3/b7-5-,13-11-,18-17-,22-19-/t37-,38-,39+,42-,43+,44-,45-,46-,47-,48+,49-/m0/s1
AuxInfo1/0/N:21,22,25,33,5,39,3,44,23,46,1,42,2,36,24,28,4,6,8,26,34,7,40,27,45,35,43,41,37,38,29,30,31,47,48,32,49,17,18,9,10,13,14,11,12,15,16,20,19,60,50,51,56,57,54,55,58,59,61,64,63,62,52,53/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s11;s12;s11;s12;s13;s14;s15;s16;;;s1s3;s2s4;s5s21;s6;s7;s8;s9;s10;s17;s18;s22;s26;s27;s28;s29;s30;s33;s34;s35s38;s36;s37;s39;s40s43;s42s44;;;s47s48;d9;d10;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s31;s9s47;s10s49;s19s32;s20s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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:-6.772,19.8124,0;-7.1233,18.8762,0;-4.7991,20.1403,0;-5.8528,17.3315,0;-4.4479,21.0766,0;-6.2041,16.3952,0;6.2399,12.8613,0;7.2263,13.0253,0;-1.1223,10.2166,0;1.743,10.4576,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-2.4749,21.4045,0;12.3081,6.8467,0;-5.7856,19.9764,0;-6.4881,18.1038,0;-3.4614,21.2406,0;-5.5689,15.6229,0;5.6046,13.6337,0;7.8615,12.253,0;-1.7575,10.9889,0;2.5153,11.0928,0;-1.4725,3.1448,0;1.5589,3.3794,0;11.6729,7.619,0;-4.9336,14.8506,0;4.8323,12.9985,0;8.4968,11.4806,0;-2.3927,11.7612,0;3.2876,11.728,0;11.0377,8.3913,0;-4.2984,14.0782,0;4.06,12.3632,0;9.132,10.7083,0;-3.028,12.5336,0;10.4024,9.1637,0;-3.6632,13.3059,0;9.7672,9.936,0;.4994,9.6082,0;1.7698,8.0635,0;1.1346,8.8359,0;-1.4735,9.2803,0;.8067,10.8088,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-1.8182,4.0831,0;-.1358,10.3805,0;1.9069,9.4711,0;1.2132,2.441,0;2.4051,7.2912,0;-7.0896,20.1986,0;-7.6165,18.7942,0;-4.4815,19.7542,0;-5.3596,17.4135,0;-4.7655,21.4628,0;-6.6973,16.3132,0;6.0642,12.3932,0;7.4019,13.4934,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-2.3929,20.9113,0;-2.5569,21.8978,0;-1.9817,21.4865,0;11.9219,6.5291,0;12.6943,7.1643,0;12.6257,6.4605,0;-5.7036,19.4832,0;-5.8675,20.4696,0;-6.1019,18.4214,0;-6.8742,17.7862,0;-3.3794,20.7473,0;-3.5434,21.7338,0;-5.1827,15.9405,0;-5.955,15.3053,0;5.287,14.0198,0;5.9908,13.9513,0;7.4754,11.9354,0;8.2477,12.5706,0;-2.1437,10.6713,0;-1.3714,11.3065,0;2.1977,11.4789,0;2.8329,10.7066,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;12.059,7.9366,0;11.2867,7.3014,0;-4.5475,15.1682,0;-5.3198,14.5329,0;5.1499,12.6123,0;4.5147,13.3846,0;8.1106,11.163,0;8.8829,11.7983,0;-2.7789,11.4436,0;-2.0066,12.0788,0;2.97,12.1142,0;3.6053,11.3418,0;11.4238,8.7089,0;10.6515,8.0737,0;-3.9122,14.3958,0;-4.6846,13.7606,0;4.3776,11.9771,0;3.7424,12.7494,0;8.7458,10.3907,0;9.5182,11.0259,0;-3.4141,12.216,0;-2.6418,12.8512,0;10.7886,9.4813,0;10.0163,8.846,0;-3.277,13.6235,0;-4.0494,12.9883,0;9.381,9.6184,0;10.1534,10.2536,0;.1132,9.2906,0;.8856,9.9258,0;2.156,8.3812,0;1.3837,7.7459,0;.7484,8.5183,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.311,4.168,0;
DuplicatesChEBI183180_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183180_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183180_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183180_s0.sdf