CompChem-Database: details for selected entry

ChEBI190196 (104289)

FormulaC52H96O6
MW817.33
InChIKeyDDWAXVHDVUVXSQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds153
Rotat_Bonds49
Unbranched_Chain17
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.25
logP16.3706
PSA78.9
MR254.985
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-458.41978
PM7_Total_Energy_ev-9459.94763
PM7_Electronic_Energy_ev-134711.0544
PM7_Dipole_Debye2.22888
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.628
PM7_LUMO_Energy_ev0.891
PM7_COSMO_Area_square_ang860.94
PM7_COSMO_Volue_cubic_ang1253.24
PM7_Electron_Affinity_ev-0.891
PM7_Ionization_Energy_ev9.628
PM7_Energy_Gap_ev10.519
PM7_Global_Hardness_ev5.2595
PM7_Global_Softness_ev0.19013214183857782
PM7_Chemical_Potential_ev-4.3685
PM7_Electronigativity_ev4.3685
PM7_Back_Donation_Energy_ev-1.314875
PM7_Electrophilicity_ev1.814221147447476
OPENEYE_Name[(2~{S})-2-hexadecanoyloxy-3-pentadecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI1/C52H96O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19,25-26,49H,4-15,17-18,20-24,27-48H2,1-3H3
InChI_3D1S/C52H96O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19,25-26,49H,4-15,17-18,20-24,27-48H2,1-3H3/b19-16-,26-25-/t49-/m0/s1
AuxInfo1/0/N:8,10,9,17,19,18,25,27,26,20,33,32,12,38,37,3,42,41,1,46,45,11,49,47,2,4,48,13,43,21,44,39,28,40,35,34,36,30,29,31,23,22,24,15,14,16,51,50,52,6,5,7,54,53,55,57,56,58/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s22;s23;s24;s26;s27;s28s29;s30;s31;s32;s33;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44;s46s48;;;s50s51;d5;d6;d7;s5s50;s6s51;s7s52;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;-1,10.3923,0;-4.366,11.0263,0;2,-5.1962,0;13,10.3923,0;-4.366,26.0263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;0,10.3923,0;-4.366,12.0263,0;1.5,-4.3301,0;12,10.3923,0;-4.366,25.0263,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;1,10.3923,0;-4.366,13.0263,0;1,-3.4641,0;11,10.3923,0;-4.366,24.0263,0;-3.5,4.3301,0;-4.5,6.0622,0;2,10.3923,0;-4.366,14.0263,0;10,10.3923,0;-4.366,23.0263,0;-4,5.1962,0;3,10.3923,0;-4.366,15.0263,0;9,10.3923,0;-4.366,22.0263,0;4,10.3923,0;-4.366,16.0263,0;8,10.3923,0;-4.366,21.0263,0;5,10.3923,0;-4.366,17.0263,0;7,10.3923,0;-4.366,20.0263,0;6,10.3923,0;-4.366,18.0263,0;-4.366,19.0263,0;-4.5,9.5263,0;-2.5,9.5263,0;-3.5,9.5263,0;-7,8.6603,0;-1.5,11.2583,0;-5.2321,10.5263,0;-5.5,9.5263,0;-1.5,9.5263,0;-3.5,10.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13,10.8923,0;13,9.8923,0;13.5,10.3923,0;-4.866,26.0263,0;-3.866,26.0263,0;-4.366,26.5263,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-5.933,7.5442,0;-5.067,8.0442,0;0,10.8923,0;0,9.8923,0;-4.866,12.0263,0;-3.866,12.0263,0;1.933,-4.0801,0;1.067,-4.5801,0;12,9.8923,0;12,10.8923,0;-3.866,25.0263,0;-4.866,25.0263,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;1,10.8923,0;1,9.8923,0;-4.866,13.0263,0;-3.866,13.0263,0;1.433,-3.2141,0;.567,-3.7141,0;11,9.8923,0;11,10.8923,0;-3.866,24.0263,0;-4.866,24.0263,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;2,10.8923,0;2,9.8923,0;-4.866,14.0263,0;-3.866,14.0263,0;10,9.8923,0;10,10.8923,0;-3.866,23.0263,0;-4.866,23.0263,0;-3.567,5.4462,0;-4.433,4.9462,0;3,10.8923,0;3,9.8923,0;-4.866,15.0263,0;-3.866,15.0263,0;9,9.8923,0;9,10.8923,0;-3.866,22.0263,0;-4.866,22.0263,0;4,10.8923,0;4,9.8923,0;-4.866,16.0263,0;-3.866,16.0263,0;8,9.8923,0;8,10.8923,0;-3.866,21.0263,0;-4.866,21.0263,0;5,10.8923,0;5,9.8923,0;-4.866,17.0263,0;-3.866,17.0263,0;7,9.8923,0;7,10.8923,0;-3.866,20.0263,0;-4.866,20.0263,0;6,10.8923,0;6,9.8923,0;-4.866,18.0263,0;-3.866,18.0263,0;-3.866,19.0263,0;-4.866,19.0263,0;-4.5,9.0263,0;-4.5,10.0263,0;-2.5,10.0263,0;-2.5,9.0263,0;-3.5,9.0263,0;
DuplicatesChEBI190196
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190196.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190196.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190196.sdf