CompChem-Database: details for selected entry

ChEBI185040_s0_t0 (99712)

FormulaC51H78O15
MW931.17
InChIKeyIXGDAVSSYHYPJX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms66
Number_Rings2
Number_Bonds145
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers11
ONatoms15
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors13
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.54
logP5.5891
PSA231.13
MR253.82
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-602.58784
PM7_Total_Energy_ev-11744.17212
PM7_Electronic_Energy_ev-174413.8927
PM7_Dipole_Debye6.91804
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.46
PM7_LUMO_Energy_ev0.487
PM7_COSMO_Area_square_ang773.26
PM7_COSMO_Volue_cubic_ang1271.49
PM7_Electron_Affinity_ev-0.487
PM7_Ionization_Energy_ev9.46
PM7_Energy_Gap_ev9.947
PM7_Global_Hardness_ev4.9735
PM7_Global_Softness_ev0.20106564793405046
PM7_Chemical_Potential_ev-4.4865
PM7_Electronigativity_ev4.4865
PM7_Back_Donation_Energy_ev-1.243375
PM7_Electrophilicity_ev2.0235932693274354
OPENEYE_Name[(1~{S})-1-[[(3~{Z},6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-3,6,9,12,15-pentaenoyl]oxymethyl]-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CCCCCC(=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)C/C=CC/C=C/C/C=CC/C=CC/C=CCC
InChI1/C51H78O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,23-26,29,31,39-41,44-52,55-60H,3-4,9-10,15-16,21-22,27-28,30,32-38H2,1-2H3
InChI_3D1S/C51H78O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,23-26,29,31,39-41,44-52,55-60H,3-4,9-10,15-16,21-22,27-28,30,32-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t39-,40-,41-,44+,45+,46+,47+,48+,49+,50-,51+/m1/s1
AuxInfo1/0/N:31,32,41,42,16,17,12,13,37,38,8,9,4,5,34,35,2,6,1,10,33,39,3,14,7,18,36,43,11,47,15,48,40,44,45,49,50,46,51,27,28,19,20,23,24,21,22,25,26,30,29,62,52,53,58,59,56,57,60,61,63,66,65,64,54,55/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s21;s22;s21;s22;s23;s24;s25;s26;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15s19;s16s31;s17s32;s18;s20;s27;s28;s43;s44s47;;;s49s50;d19;d20;s27s29;s28s30;s21;s22;s23;s24;s25;s26;s45;s19s49;s20s51;s29s46;s30s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;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;s50;s51;s56;s57;s58;s59;s60;s61;s62;/rC:-4.2311,16.7231,0;-3.8799,17.6594,0;-2.9607,15.1785,0;-1.907,17.9873,0;8.366,18.1475,0;6.8214,16.8771,0;-3.3119,14.2422,0;-1.5557,18.9236,0;8.2021,19.134,0;6.9853,15.8906,0;-2.0415,12.6975,0;.4172,19.2515,0;9.7467,20.4044,0;5.4407,14.6201,0;-2.3927,11.7612,0;.7685,20.1878,0;9.5828,21.3909,0;5.6046,13.6337,0;-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;2.7414,20.5157,0;11.1275,22.6613,0;-3.5959,15.9508,0;-2.8934,17.8234,0;7.5937,17.5123,0;-2.6767,13.4698,0;-.5693,19.0876,0;8.9744,19.7692,0;6.213,15.2554,0;-1.7575,10.9889,0;1.7549,20.3517,0;10.3551,22.0261,0;4.8323,12.9985,0;2.5153,11.0928,0;-1.4725,3.1448,0;1.5589,3.3794,0;4.06,12.3632,0;3.2876,11.728,0;.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;-4.7244,16.6411,0;-4.1975,18.0456,0;-2.4675,15.2604,0;-1.5894,17.6011,0;8.8342,17.9719,0;6.3532,17.0527,0;-3.8052,14.1602,0;-1.8733,19.3098,0;7.7339,19.3096,0;7.4535,15.715,0;-1.5483,12.7795,0;.7348,18.8653,0;10.2149,20.2288,0;4.9725,14.7958,0;-2.886,11.6793,0;.4508,20.574,0;9.1147,21.5665,0;6.0728,13.4581,0;-.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;2.8234,20.0225,0;2.6594,21.0089,0;3.2346,20.5977,0;11.4451,22.2752,0;10.8098,23.0475,0;11.5136,22.9789,0;-3.2098,16.2684,0;-3.9821,15.6332,0;-2.8115,17.3301,0;-2.9754,18.3166,0;7.2761,17.8984,0;7.9113,17.1261,0;-2.2906,13.7875,0;-3.0629,13.1522,0;-.4873,18.5943,0;-.6512,19.5808,0;9.292,19.383,0;8.6568,20.1554,0;5.8954,15.6415,0;6.5306,14.8692,0;-1.3714,11.3065,0;-2.1437,10.6713,0;1.8369,19.8585,0;1.6729,20.845,0;10.6727,21.6399,0;10.0375,22.4123,0;4.5147,13.3846,0;5.1499,12.6123,0;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;3.7424,12.7494,0;4.3776,11.9771,0;2.97,12.1142,0;3.6053,11.3418,0;.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;
DuplicatesChEBI185040_s0_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185040_s0_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185040_s0_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185040_s0_t0.sdf