CompChem-Database: details for selected entry

ChEBI188168_s0 (102520)

FormulaC48H88NO8P
MW838.2
InChIKeyDDIJTWRVGORCFN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds146
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.68
logP13.4686
PSA118.17
MR247.894
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-473.71795
PM7_Total_Energy_ev-9810.93245
PM7_Electronic_Energy_ev-138454.39924
PM7_Dipole_Debye19.89436
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.114
PM7_LUMO_Energy_ev-0.951
PM7_COSMO_Area_square_ang791.56
PM7_COSMO_Volue_cubic_ang1268.99
PM7_Electron_Affinity_ev0.951
PM7_Ionization_Energy_ev8.114
PM7_Energy_Gap_ev7.163
PM7_Global_Hardness_ev3.5815
PM7_Global_Softness_ev0.27921262041044254
PM7_Chemical_Potential_ev-4.5325
PM7_Electronigativity_ev4.5325
PM7_Back_Donation_Energy_ev-0.895375
PM7_Electrophilicity_ev2.868010086555912
OPENEYE_Name[(2~{R})-3-icosanoyloxy-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,46H,6-8,10,12-14,16,18-20,22,24-26,28,30-45H2,1-5H3
InChI_3D1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,46H,6-8,10,12-14,16,18-20,22,24-26,28,30-45H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-/t46-/m1/s1
AuxInfo1/0/N:12,11,13,14,15,23,19,27,7,31,5,33,17,35,3,37,1,39,16,41,2,43,4,42,18,40,6,38,8,36,20,34,24,32,28,29,30,25,26,21,22,44,45,46,47,48,9,10,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s13s14s15s44;;d9;d10;;s9s46;s10s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;11.366,5.0981,0;9,3.4641,0;-2,-3.4641,0;11.366,24.0981,0;10.5,-5.4019,0;11.5,-4.4019,0;9.5,-4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;11.366,6.0981,0;8,3.4641,0;11.366,23.0981,0;4,3.4641,0;11.366,7.0981,0;7,3.4641,0;11.366,22.0981,0;5,3.4641,0;11.366,8.0981,0;6,3.4641,0;11.366,21.0981,0;11.366,9.0981,0;11.366,20.0981,0;11.366,10.0981,0;11.366,19.0981,0;11.366,11.0981,0;11.366,18.0981,0;11.366,12.0981,0;11.366,17.0981,0;11.366,13.0981,0;11.366,16.0981,0;11.366,14.0981,0;11.366,15.0981,0;10.5,-3.4019,0;10.5,-2.4019,0;10.5,3.5981,0;10.5,1.5981,0;10.5,2.5981,0;10.5,-4.4019,0;9.5,-.4019,0;12.2321,4.5981,0;9.5,4.3301,0;11.5,-.4019,0;10.5,4.5981,0;9.5,2.5981,0;10.5,-1.4019,0;10.5,.5981,0;10.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;11.866,24.0981,0;10.866,24.0981,0;11.366,24.5981,0;10,-5.4019,0;11,-5.4019,0;10.5,-5.9019,0;11.5,-4.9019,0;11.5,-3.9019,0;12,-4.4019,0;9.5,-3.9019,0;9.5,-4.9019,0;9,-4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;11.866,6.0981,0;10.866,6.0981,0;8,3.9641,0;8,2.9641,0;10.866,23.0981,0;11.866,23.0981,0;4,2.9641,0;4,3.9641,0;11.866,7.0981,0;10.866,7.0981,0;7,3.9641,0;7,2.9641,0;10.866,22.0981,0;11.866,22.0981,0;5,2.9641,0;5,3.9641,0;11.866,8.0981,0;10.866,8.0981,0;6,3.9641,0;6,2.9641,0;10.866,21.0981,0;11.866,21.0981,0;11.866,9.0981,0;10.866,9.0981,0;10.866,20.0981,0;11.866,20.0981,0;11.866,10.0981,0;10.866,10.0981,0;10.866,19.0981,0;11.866,19.0981,0;11.866,11.0981,0;10.866,11.0981,0;10.866,18.0981,0;11.866,18.0981,0;11.866,12.0981,0;10.866,12.0981,0;10.866,17.0981,0;11.866,17.0981,0;11.866,13.0981,0;10.866,13.0981,0;10.866,16.0981,0;11.866,16.0981,0;11.866,14.0981,0;10.866,14.0981,0;10.866,15.0981,0;11.866,15.0981,0;10,-3.4019,0;11,-3.4019,0;11,-2.4019,0;10,-2.4019,0;11,3.5981,0;10,3.5981,0;10,1.5981,0;11,1.5981,0;11,2.5981,0;
DuplicatesChEBI188168_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188168_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188168_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188168_s0.sdf