CompChem-Database: details for selected entry

ChEBI180861_p7 (96641)

FormulaC49H85O8P
MW833.18
InChIKeyAJFDNMLADAGEEY-JCUQJQKFNA-L
Entry_Date2023-11-01
Net_Charge-2
Number_Atoms145
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds144
Rotat_Bonds47
Unbranched_Chain23
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP14.56
logP14.8547
PSA129.17
MR249.929
ABS0.56
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-501.63528
PM7_Total_Energy_ev-9708.75489
PM7_Electronic_Energy_ev-135737.37975
PM7_Dipole_Debye66.27687
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-0.052
PM7_LUMO_Energy_ev3.664
PM7_COSMO_Area_square_ang822.31
PM7_COSMO_Volue_cubic_ang1217.86
PM7_Electron_Affinity_ev-3.664
PM7_Ionization_Energy_ev0.052
PM7_Energy_Gap_ev3.716
PM7_Global_Hardness_ev1.858
PM7_Global_Softness_ev0.5382131324004306
PM7_Chemical_Potential_ev1.806
PM7_Electronigativity_ev-1.806
PM7_Back_Donation_Energy_ev-0.4645
PM7_Electrophilicity_ev0.8777276641550054
OPENEYE_Name[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetracosanoyloxy-propyl] phosphate
SMILESC(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI1/C49H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,28,32,34,38,40,47H,3-11,13,15-17,19,21-24,26-27,29-31,33,35-37,39,41-46H2,1-2H3,(H2,52,53,54)/p-2/fC49H85O8P/q-2
InChI_3D1S/C49H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,28,32,34,38,40,47H,3-11,13,15-17,19,21-24,26-27,29-31,33,35-37,39,41-46H2,1-2H3,(H2,52,53,54)/b14-12-,20-18-,28-25-,34-32-,40-38-/t47-/m1/s1
AuxInfo1/1/N:14,13,24,23,28,27,30,25,32,20,34,10,36,8,38,18,40,6,42,4,44,16,46,45,2,43,41,1,39,15,37,3,35,5,33,17,31,7,29,9,26,19,21,22,47,48,49,11,12,50,51,52,53,54,55,57,56,58/E:(52,53,54)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12s19;s13;s14;s20;s21;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s45;;;s47s48;d11;d12;;;;s11s47;s12s49;s48;d52s53s54s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;2,-5.1962,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;7.366,28.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;7.366,27.0981,0;3,-6.9282,0;7.366,7.0981,0;3.5,-7.7942,0;7.366,26.0981,0;7.366,8.0981,0;7.366,25.0981,0;7.366,9.0981,0;7.366,24.0981,0;7.366,10.0981,0;7.366,23.0981,0;7.366,11.0981,0;7.366,22.0981,0;7.366,12.0981,0;7.366,21.0981,0;7.366,13.0981,0;7.366,20.0981,0;7.366,14.0981,0;7.366,19.0981,0;7.366,15.0981,0;7.366,18.0981,0;7.366,16.0981,0;7.366,17.0981,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;5.5,4.3301,0;6.5,-1.4019,0;7.5,-.4019,0;5.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;1.75,3.8971,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7.866,28.0981,0;6.866,28.0981,0;7.366,28.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;6.866,27.0981,0;7.866,27.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;6.866,26.0981,0;7.866,26.0981,0;7.866,8.0981,0;6.866,8.0981,0;6.866,25.0981,0;7.866,25.0981,0;7.866,9.0981,0;6.866,9.0981,0;6.866,24.0981,0;7.866,24.0981,0;7.866,10.0981,0;6.866,10.0981,0;6.866,23.0981,0;7.866,23.0981,0;7.866,11.0981,0;6.866,11.0981,0;6.866,22.0981,0;7.866,22.0981,0;7.866,12.0981,0;6.866,12.0981,0;6.866,21.0981,0;7.866,21.0981,0;7.866,13.0981,0;6.866,13.0981,0;6.866,20.0981,0;7.866,20.0981,0;7.866,14.0981,0;6.866,14.0981,0;6.866,19.0981,0;7.866,19.0981,0;7.866,15.0981,0;6.866,15.0981,0;6.866,18.0981,0;7.866,18.0981,0;7.866,16.0981,0;6.866,16.0981,0;6.866,17.0981,0;7.866,17.0981,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;
DuplicatesChEBI180861_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180861_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180861_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180861_p7.sdf