CompChem-Database: details for selected entry

ChEBI190173_s0 (104259)

FormulaC45H86NO8P
MW800.15
InChIKeyWMGFLQCWPMXTHR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds141
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.51
logP12.7463
PSA118.17
MR234.421
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-515.02278
PM7_Total_Energy_ev-9416.85469
PM7_Electronic_Energy_ev-129791.69238
PM7_Dipole_Debye19.0151
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.18
PM7_LUMO_Energy_ev-0.712
PM7_COSMO_Area_square_ang761.38
PM7_COSMO_Volue_cubic_ang1166.39
PM7_Electron_Affinity_ev0.712
PM7_Ionization_Energy_ev8.18
PM7_Energy_Gap_ev7.468
PM7_Global_Hardness_ev3.734
PM7_Global_Softness_ev0.2678093197643278
PM7_Chemical_Potential_ev-4.446
PM7_Electronigativity_ev4.446
PM7_Back_Donation_Energy_ev-0.9335
PM7_Electrophilicity_ev2.6468821638993036
OPENEYE_Name[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C45H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h14,16,20-21,43H,6-13,15,17-19,22-42H2,1-5H3
InChI_3D1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h14,16,20-21,43H,6-13,15,17-19,22-42H2,1-5H3/p+1/b16-14-,21-20-/t43-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,36,1,39,12,40,2,4,14,20,25,29,33,38,37,34,35,30,31,26,27,21,22,15,16,41,42,43,44,45,5,6,46,48,49,47,50,51,53,54,52,55/E:(3,4,5)(49,50)/CRV:46+1,49-1/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;s35;s36;s38s39;;s41;;;s43s44;s9s10s11s41;;d5;d6;;s5s43;s6s45;s42;s44;s47d50s53s54;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10.5,3.5981,0;12.866,5.232,0;2,-5.1962,0;26.866,5.232,0;11.366,14.0981,0;10.366,13.0981,0;12.366,13.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.866,5.232,0;1.5,-4.3301,0;25.866,5.232,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;14.866,5.232,0;1,-3.4641,0;24.866,5.232,0;2.5,2.5981,0;8.5,2.5981,0;15.866,5.232,0;23.866,5.232,0;3.5,2.5981,0;7.5,2.5981,0;16.866,5.232,0;22.866,5.232,0;4.5,2.5981,0;6.5,2.5981,0;17.866,5.232,0;21.866,5.232,0;5.5,2.5981,0;18.866,5.232,0;20.866,5.232,0;19.866,5.232,0;11.366,12.0981,0;11.366,11.0981,0;11.366,5.0981,0;11.366,7.0981,0;11.366,6.0981,0;11.366,13.0981,0;12.366,9.0981,0;9.634,4.0981,0;12.366,4.366,0;10.366,9.0981,0;11.366,4.0981,0;12.366,6.0981,0;11.366,10.0981,0;11.366,8.0981,0;11.366,9.0981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;26.866,4.732,0;26.866,5.732,0;27.366,5.232,0;11.866,14.0981,0;10.866,14.0981,0;11.366,14.5981,0;10.366,13.5981,0;10.366,12.5981,0;9.866,13.0981,0;12.366,13.5981,0;12.366,12.5981,0;12.866,13.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;10.5,2.0981,0;11,2.5981,0;13.866,4.732,0;13.866,5.732,0;1.933,-4.0801,0;1.067,-4.5801,0;25.866,5.732,0;25.866,4.732,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;9.5,2.0981,0;9.5,3.0981,0;14.866,4.732,0;14.866,5.732,0;1.433,-3.2141,0;.567,-3.7141,0;24.866,5.732,0;24.866,4.732,0;2.5,3.0981,0;2.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;15.866,4.732,0;15.866,5.732,0;23.866,5.732,0;23.866,4.732,0;3.5,3.0981,0;3.5,2.0981,0;7.5,2.0981,0;7.5,3.0981,0;16.866,4.732,0;16.866,5.732,0;22.866,5.732,0;22.866,4.732,0;4.5,3.0981,0;4.5,2.0981,0;6.5,2.0981,0;6.5,3.0981,0;17.866,4.732,0;17.866,5.732,0;21.866,5.732,0;21.866,4.732,0;5.5,3.0981,0;5.5,2.0981,0;18.866,4.732,0;18.866,5.732,0;20.866,5.732,0;20.866,4.732,0;19.866,4.732,0;19.866,5.732,0;11.866,12.0981,0;10.866,12.0981,0;10.866,11.0981,0;11.866,11.0981,0;10.866,5.0981,0;11.866,5.0981,0;11.866,7.0981,0;10.866,7.0981,0;10.866,6.0981,0;
DuplicatesChEBI190173_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190173_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190173_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190173_s0.sdf