CompChem-Database: details for selected entry

ChEBI184754 (99452)

FormulaC54H100O5
MW829.38
InChIKeyJULFTYLLKSHNRK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds158
Rotat_Bonds50
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP20.16
logP17.4002
PSA61.83
MR263.925
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-396.00076
PM7_Total_Energy_ev-9463.18534
PM7_Electronic_Energy_ev-137610.51141
PM7_Dipole_Debye3.11678
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.28
PM7_LUMO_Energy_ev1.064
PM7_COSMO_Area_square_ang862.28
PM7_COSMO_Volue_cubic_ang1309.04
PM7_Electron_Affinity_ev-1.064
PM7_Ionization_Energy_ev9.28
PM7_Energy_Gap_ev10.344
PM7_Global_Hardness_ev5.172
PM7_Global_Softness_ev0.19334880123743234
PM7_Chemical_Potential_ev-4.108
PM7_Electronigativity_ev4.108
PM7_Back_Donation_Energy_ev-1.293
PM7_Electrophilicity_ev1.631444702242846
OPENEYE_Name[(2~{R})-3-octadecoxy-2-pentadecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COCCCCCCCCCCCCCCCCCC
InChI1/C54H100O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,33,35,52H,4-16,18-19,21-25,27,29-32,34,36-51H2,1-3H3
InChI_3D1S/C54H100O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,33,35,52H,4-16,18-19,21-25,27,29-32,34,36-51H2,1-3H3/b20-17-,28-26-,35-33-/t52-/m1/s1
AuxInfo1/0/N:11,9,10,20,18,19,27,25,26,30,22,29,33,15,32,36,6,35,39,4,38,41,13,40,42,2,43,1,44,12,45,37,3,46,5,34,47,14,31,48,21,28,49,23,24,50,16,17,51,53,52,54,7,8,55,56,59,57,58/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s14;s15;s16s21;s17;s18s22;s19;s20;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;s39;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;;;s52s53;d7;d8;s7s52;s8s54;s51s53;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-3.2679,8.6603,0;-.5,-6.0622,0;8.8564,15.6603,0;-15,25.9808,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-2.4019,9.1603,0;-1,-5.1962,0;7.9904,15.1603,0;-14.5,25.1147,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5359,9.6603,0;-1.5,-4.3301,0;7.1244,14.6603,0;-14,24.2487,0;-.6699,10.1603,0;6.2583,14.1603,0;-13.5,23.3827,0;.1962,10.6603,0;5.3923,13.6603,0;-13,22.5167,0;1.0622,11.1603,0;4.5263,13.1603,0;-12.5,21.6506,0;1.9282,11.6603,0;3.6603,12.6603,0;-12,20.7846,0;2.7942,12.1603,0;-11.5,19.9186,0;-11,19.0526,0;-10.5,18.1865,0;-10,17.3205,0;-9.5,16.4545,0;-9,15.5885,0;-8.5,14.7224,0;-8,13.8564,0;-7.5,12.9904,0;-7,12.1244,0;-6.5,11.2583,0;-4.5,7.7942,0;-5.5,9.5263,0;-5,8.6603,0;-5.5,6.0622,0;-3.2679,7.6603,0;-4,6.9282,0;-4.134,9.1603,0;-6,10.3923,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.1064,15.2272,0;8.6064,16.0933,0;9.2894,15.9103,0;-15.433,25.7308,0;-14.567,26.2308,0;-15.25,26.4138,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-2.1519,8.7272,0;-2.6519,9.5933,0;-1.433,-5.4462,0;-.567,-4.9462,0;7.7404,15.5933,0;8.2404,14.7272,0;-14.067,25.3647,0;-14.933,24.8647,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.2859,9.2272,0;-1.7859,10.0933,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.8744,15.0933,0;7.3744,14.2272,0;-13.567,24.4987,0;-14.433,23.9987,0;-.4199,9.7272,0;-.9199,10.5933,0;6.0083,14.5933,0;6.5083,13.7272,0;-13.067,23.6327,0;-13.933,23.1327,0;.4462,10.2272,0;-.0538,11.0933,0;5.1423,14.0933,0;5.6423,13.2272,0;-13.433,22.2667,0;-12.567,22.7667,0;1.3122,10.7272,0;.8122,11.5933,0;4.2763,13.5933,0;4.7763,12.7272,0;-12.933,21.4006,0;-12.067,21.9006,0;2.1782,11.2272,0;1.6782,12.0933,0;3.4103,13.0933,0;3.9103,12.2272,0;-12.433,20.5346,0;-11.567,21.0346,0;3.0442,11.7272,0;2.5442,12.5933,0;-11.933,19.6686,0;-11.067,20.1686,0;-11.433,18.8026,0;-10.567,19.3026,0;-10.933,17.9365,0;-10.067,18.4365,0;-10.433,17.0705,0;-9.567,17.5705,0;-9.933,16.2045,0;-9.067,16.7045,0;-9.433,15.3385,0;-8.567,15.8385,0;-8.933,14.4724,0;-8.067,14.9724,0;-8.433,13.6064,0;-7.567,14.1064,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.433,11.8744,0;-6.567,12.3744,0;-6.933,11.0083,0;-6.067,11.5083,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.067,9.7763,0;-5.933,9.2763,0;-5.433,8.4103,0;
DuplicatesChEBI184754
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184754.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184754.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184754.sdf