CompChem-Database: details for selected entry

ChEBI190239_s0_p7 (104337)

FormulaC49H90NO8P
MW852.23
InChIKeyYVOGVSSSJHYLFJ-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds149
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.62
logP13.5647
PSA145.81
MR254.291
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-506.62709
PM7_Total_Energy_ev-9962.04238
PM7_Electronic_Energy_ev-135492.12263
PM7_Dipole_Debye6.11365
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.127
PM7_LUMO_Energy_ev0.213
PM7_COSMO_Area_square_ang851.15
PM7_COSMO_Volue_cubic_ang1224.51
PM7_Electron_Affinity_ev-0.213
PM7_Ionization_Energy_ev9.127
PM7_Energy_Gap_ev9.34
PM7_Global_Hardness_ev4.67
PM7_Global_Softness_ev0.21413276231263384
PM7_Chemical_Potential_ev-4.457
PM7_Electronigativity_ev4.457
PM7_Back_Donation_Energy_ev-1.1675
PM7_Electrophilicity_ev2.1268574946466807
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-docosanoyloxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C49H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,47H,3-11,13,15-17,19,21-23,25,27-29,31,33-46,50H2,1-2H3,(H,53,54)/f/h50H
InChI_3D1S/C49H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,47H,3-11,13,15-17,19,21-23,25,27-29,31,33-46,50H2,1-2H3,(H,53,54)/p+1/b14-12-,20-18-,26-24-,32-30-/t47-/m1/s1
AuxInfo1/1/N:12,11,21,20,27,26,30,22,32,16,34,7,36,5,38,14,40,3,42,1,44,13,43,2,41,4,39,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,45,46,47,48,49,9,10,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s25;s24;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42s43;;s45;;;s47s48;s45;d9;d10;;;s9s47;s10s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s50;s50;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;10.366,26.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,25.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,24.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,23.0981,0;10.366,9.0981,0;10.366,22.0981,0;10.366,10.0981,0;10.366,21.0981,0;10.366,11.0981,0;10.366,20.0981,0;10.366,12.0981,0;10.366,19.0981,0;10.366,13.0981,0;10.366,18.0981,0;10.366,14.0981,0;10.366,17.0981,0;10.366,15.0981,0;10.366,16.0981,0;9.5,-3.4019,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;9.5,-4.4019,0;11.232,4.5981,0;8.5,4.3301,0;8.5,-.4019,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,26.0981,0;9.866,26.0981,0;10.366,26.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,25.0981,0;10.866,25.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,24.0981,0;10.866,24.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,23.0981,0;10.866,23.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,22.0981,0;10.866,22.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,21.0981,0;10.866,21.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,20.0981,0;10.866,20.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,19.0981,0;10.866,19.0981,0;10.866,13.0981,0;9.866,13.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,14.0981,0;9.866,14.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,15.0981,0;9.866,15.0981,0;9.866,16.0981,0;10.866,16.0981,0;9,-3.4019,0;10,-3.4019,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;
DuplicatesChEBI190239_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190239_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190239_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190239_s0_p7.sdf