CompChem-Database: details for selected entry

ChEBI186916 (101393)

FormulaC43H83O8P
MW759.1
InChIKeyYPZYJXUACCUVEX-ZZNLRWNBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds134
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP15.54
logP13.4101
PSA129.17
MR222.983
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-600.29736
PM7_Total_Energy_ev-8947.85814
PM7_Electronic_Energy_ev-116786.59358
PM7_Dipole_Debye1.73637
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.597
PM7_LUMO_Energy_ev-0.42
PM7_COSMO_Area_square_ang734.87
PM7_COSMO_Volue_cubic_ang1102
PM7_Electron_Affinity_ev0.42
PM7_Ionization_Energy_ev9.597
PM7_Energy_Gap_ev9.177
PM7_Global_Hardness_ev4.5885
PM7_Global_Softness_ev0.2179361447096001
PM7_Chemical_Potential_ev-5.0085
PM7_Electronigativity_ev5.0085
PM7_Back_Donation_Energy_ev-1.147125
PM7_Electrophilicity_ev2.7334719679633865
OPENEYE_Name[(2~{R})-2-octadecanoyloxy-3-phosphonooxy-propyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCC/C=CCCCCCCCCCC
InChI1/C43H83O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h20-21,41H,3-19,22-40H2,1-2H3,(H2,46,47,48)/f/h46-47H
InChI_3D1S/C43H83O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h20-21,41H,3-19,22-40H2,1-2H3,(H2,46,47,48)/b21-20-/t41-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,8,2,1,7,39,13,19,37,25,35,31,33,27,28,21,22,15,16,9,10,41,42,43,3,4,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,8,2,1,7,39,13,19,37,25,35,31,33,27,28,21,22,15,16,9,10,41,42,43,3,4,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s30;s33;s34;s35;s36;s37;s38s39;;;s41s42;d3;d4;;;;s3s41;s4s43;s42;d46s47s48s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;s47;s48;/rC:;-.5,-.866,0;-5,8.6603,0;-3.366,11.0263,0;4.5,-9.5263,0;-3.366,28.0263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-3.366,12.0263,0;4,-8.6603,0;-3.366,27.0263,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-3.366,13.0263,0;3.5,-7.7942,0;-3.366,26.0263,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;-3.366,14.0263,0;3,-6.9282,0;-3.366,25.0263,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;-3.366,15.0263,0;2.5,-6.0622,0;-3.366,24.0263,0;-2.5,4.3301,0;2,-5.1962,0;-3.366,16.0263,0;-3.366,23.0263,0;-3.366,17.0263,0;-3.366,22.0263,0;-3.366,18.0263,0;-3.366,21.0263,0;-3.366,19.0263,0;-3.366,20.0263,0;-3.5,9.5263,0;-1.5,9.5263,0;-2.5,9.5263,0;-6,8.6603,0;-4.2321,10.5263,0;1.5,9.5263,0;.5,8.5263,0;.5,10.5263,0;-4.5,9.5263,0;-2.5,10.5263,0;-.5,9.5263,0;.5,9.5263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-3.866,28.0263,0;-2.866,28.0263,0;-3.366,28.5263,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.866,12.0263,0;-2.866,12.0263,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.866,27.0263,0;-3.866,27.0263,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-4.433,6.6782,0;-3.567,7.1782,0;-3.866,13.0263,0;-2.866,13.0263,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.866,26.0263,0;-3.866,26.0263,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.866,14.0263,0;-2.866,14.0263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.866,25.0263,0;-3.866,25.0263,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.866,15.0263,0;-2.866,15.0263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.866,24.0263,0;-3.866,24.0263,0;-2.067,4.5801,0;-2.933,4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.866,16.0263,0;-2.866,16.0263,0;-2.866,23.0263,0;-3.866,23.0263,0;-3.866,17.0263,0;-2.866,17.0263,0;-2.866,22.0263,0;-3.866,22.0263,0;-3.866,18.0263,0;-2.866,18.0263,0;-2.866,21.0263,0;-3.866,21.0263,0;-3.866,19.0263,0;-2.866,19.0263,0;-2.866,20.0263,0;-3.866,20.0263,0;-3.5,9.0263,0;-3.5,10.0263,0;-1.5,10.0263,0;-1.5,9.0263,0;-2.5,9.0263,0;.933,8.2763,0;.067,10.7763,0;
DuplicatesChEBI186916
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186916.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186916.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186916.sdf