CompChem-Database: details for selected entry

ChEBI34041_s0 (10628)

FormulaC57H88O8
MW901.32
InChIKeyMURVBZHSZNEGRB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds152
Rotat_Bonds47
Unbranched_Chain17
Chiral_Centers1
ONatoms8
HB_Donor0
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP17.8
logP15.2811
PSA105.2
MR275.693
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-341.98353
PM7_Total_Energy_ev-10550.05273
PM7_Electronic_Energy_ev-166610.2692
PM7_Dipole_Debye2.48447
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.53
PM7_LUMO_Energy_ev-0.486
PM7_COSMO_Area_square_ang766.71
PM7_COSMO_Volue_cubic_ang1340.57
PM7_Electron_Affinity_ev0.486
PM7_Ionization_Energy_ev8.53
PM7_Energy_Gap_ev8.044
PM7_Global_Hardness_ev4.022
PM7_Global_Softness_ev0.2486325211337643
PM7_Chemical_Potential_ev-4.508
PM7_Electronigativity_ev4.508
PM7_Back_Donation_Energy_ev-1.0055
PM7_Electrophilicity_ev2.526363003480855
OPENEYE_Name[(2~{S})-3-[8-[(2~{E},4~{Z})-deca-2,4-dienoyl]oxyocta-5,6-dienoyloxy]-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILESC(=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)=CCOC(=O)C=CC=CCCCCC
Canonical_SMILESCCCCC/C=CC=CC(=O)OCC=C=CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C57H88O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h7-8,10-11,16-19,22-25,32,35-36,41,45-46,53H,4-6,9,12-15,20-21,26-31,33-34,37-39,42-44,47-52H2,1-3H3
InChI_3D1S/C57H88O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h7-8,10-11,16-19,22-25,32,35-36,41,45-46,53H,4-6,9,12-15,20-21,26-31,33-34,37-39,42-44,47-52H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,36-32-,46-41+/t40-,53-/m0/s1
AuxInfo1/0/N:24,25,26,34,35,41,16,17,48,12,13,43,29,30,33,8,9,10,11,31,32,14,15,18,19,36,37,44,45,49,50,7,53,54,2,6,51,52,27,1,4,46,42,47,3,5,39,38,40,28,56,55,57,20,22,21,23,58,60,59,61,62,64,63,65/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;s4;w6;;;w8;w9;;;;;w12;w13;w14;w15;s5;;;;;;;s2;s3;s8s12;s9s13;s10s14;s11s15;s7;s16s24;s17s25;s18;s19;s21;s22;s23;s26;s27s38;s33;s36;s37;s39;s40;s41s43;s44;s45;s46;s47;s49s51;s50s52;;;s55s56;d20;d21;d22;d23;s20s28;s21s55;s22s56;s23s57;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;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;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;/rC:;1,0,0;-1,0,0;-1.5,-4.3301,0;-2,-3.4641,0;-2,-5.1962,0;-1.5,-6.0622,0;11,17.3205,0;-6.8923,13.0622,0;10,17.3205,0;-6.8923,12.0622,0;12,15.5885,0;-8.6244,14.0622,0;9,15.5885,0;-5.1603,11.0622,0;13,15.5885,0;-8.6244,15.0622,0;8,15.5885,0;-5.1603,10.0622,0;-1.5,-2.5981,0;3,3.4641,0;4,8.6603,0;1.768,6.0622,0;14,13.8564,0;-10.3564,16.0622,0;-4,-10.3923,0;1.5,.866,0;-1.5,-.866,0;11.5,16.4545,0;-7.7583,13.5622,0;9.5,16.4545,0;-6.0263,11.5622,0;-2,-6.9282,0;13.5,14.7224,0;-9.4904,15.5622,0;7.5,14.7224,0;-4.2942,9.5622,0;2.5,2.5981,0;4.5,9.5263,0;.9019,6.5622,0;-3.5,-9.5263,0;2,1.7321,0;-2.5,-7.7942,0;7,13.8564,0;-3.4282,9.0622,0;5,10.3923,0;.0359,7.0622,0;-3,-8.6603,0;6.5,12.9904,0;-2.5622,8.5622,0;5.5,11.2583,0;-.8301,7.5622,0;6,12.1244,0;-1.6962,8.0622,0;3,5.1962,0;4,6.9282,0;3.5,6.0622,0;-.5,-2.5981,0;4,3.4641,0;3,8.6603,0;1.768,5.0622,0;-2,-1.7321,0;2.5,4.3301,0;4.5,7.7942,0;2.634,6.5622,0;1.25,-.433,0;-1.25,.433,0;-1,-4.3301,0;-2.5,-3.4641,0;-2.5,-5.1962,0;-1,-6.0622,0;11.25,17.7535,0;-6.4593,13.3122,0;9.75,17.7535,0;-7.3253,11.8122,0;11.75,15.1554,0;-9.0574,13.8122,0;9.25,15.1554,0;-4.7272,11.3122,0;13.25,16.0215,0;-8.1913,15.3122,0;7.75,16.0215,0;-5.5933,9.8122,0;13.567,13.6064,0;14.433,14.1064,0;14.25,13.4234,0;-10.6064,15.6292,0;-10.1064,16.4952,0;-10.7894,16.3122,0;-4.433,-10.1423,0;-3.567,-10.6423,0;-4.25,-10.8253,0;1.067,1.116,0;1.933,.616,0;-1.933,-.616,0;-1.067,-1.116,0;11.067,16.2045,0;11.933,16.7045,0;-8.0083,13.1292,0;-7.5083,13.9952,0;9.933,16.2045,0;9.067,16.7045,0;-5.7763,11.9952,0;-6.2763,11.1292,0;-2.433,-6.6782,0;-1.567,-7.1782,0;13.067,14.4724,0;13.933,14.9724,0;-9.7404,15.1292,0;-9.2404,15.9952,0;7.933,14.4724,0;7.067,14.9724,0;-4.0442,9.9952,0;-4.5442,9.1292,0;2.933,2.3481,0;2.067,2.8481,0;4.067,9.7763,0;4.933,9.2763,0;.6519,6.1292,0;1.1519,6.9952,0;-3.067,-9.7763,0;-3.933,-9.2763,0;1.567,1.9821,0;2.433,1.4821,0;-2.933,-7.5442,0;-2.067,-8.0442,0;7.433,13.6064,0;6.567,14.1064,0;-3.1782,9.4952,0;-3.6782,8.6292,0;4.567,10.6423,0;5.433,10.1423,0;-.2141,6.6292,0;.2859,7.4952,0;-2.567,-8.9103,0;-3.433,-8.4103,0;6.933,12.7404,0;6.067,13.2404,0;-2.3122,8.9952,0;-2.8122,8.1292,0;5.067,11.5083,0;5.933,11.0083,0;-1.0801,7.1292,0;-.5801,7.9952,0;6.433,11.8744,0;5.567,12.3744,0;-1.4462,8.4952,0;-1.9462,7.6292,0;3.433,4.9462,0;2.567,5.4462,0;3.567,7.1782,0;4.433,6.6782,0;3.933,5.8122,0;
DuplicatesChEBI34041_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34041_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34041_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34041_s0.sdf