CompChem-Database: details for selected entry

ChEBI192926_s0_p0 (106419)

FormulaC48H86NO9P
MW852.18
InChIKeyMLVSZWFNAGJHGB-SJKWCCHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds144
Rotat_Bonds47
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.84
logP14.2518
PSA164.42
MR249.325
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-541.90781
PM7_Total_Energy_ev-10080.39716
PM7_Electronic_Energy_ev-151474.3976
PM7_Dipole_Debye1.40901
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.294
PM7_LUMO_Energy_ev-0.458
PM7_COSMO_Area_square_ang733.75
PM7_COSMO_Volue_cubic_ang1235.22
PM7_Electron_Affinity_ev0.458
PM7_Ionization_Energy_ev9.294
PM7_Energy_Gap_ev8.836
PM7_Global_Hardness_ev4.418
PM7_Global_Softness_ev0.22634676324128564
PM7_Chemical_Potential_ev-4.876
PM7_Electronigativity_ev4.876
PM7_Back_Donation_Energy_ev-1.1045
PM7_Electrophilicity_ev2.6907397012222725
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-icos-1-enoxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C48H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,41,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-44,49H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H
InChI_3D1S/C48H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,41,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-44,49H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,24-23-,30-28-,41-39-/t45-,46+/m1/s1
AuxInfo1/1/N:13,14,22,23,28,29,24,32,18,34,7,36,5,38,16,40,3,42,1,43,15,41,2,4,39,17,37,6,35,8,33,19,31,25,26,30,20,27,9,21,10,45,46,44,48,47,11,12,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:13,14,22,23,28,29,24,32,18,34,7,36,5,38,16,40,3,42,1,43,15,41,2,4,39,17,37,6,35,8,33,19,31,25,26,30,20,27,9,21,10,45,46,44,48,47,11,12,49,50,53,51,54,52,55,58,57,56,59/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s13;s14;s18;s19;s20;s21;s22s24;s23;s25s27;s26;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;;s12s44;s45s46;s47;d11;d12;;s12;;s10s45;s11s48;s44;s46;d52s54s57s58;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;s48;s49;s49;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-2.9019,13.7583,0;-3.7679,13.2583,0;-4,10.3923,0;-5.732,7.6603,0;-.5,-6.0622,0;14.0981,14.7583,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-2.9019,14.7583,0;-3.5,9.5263,0;-1,-5.1962,0;13.0981,14.7583,0;-2,-3.4641,0;-2,6.9282,0;-1.9019,14.7583,0;-3,8.6603,0;-1.5,-4.3301,0;12.0981,14.7583,0;-2.5,7.7942,0;-.9019,14.7583,0;11.0981,14.7583,0;.0981,14.7583,0;10.0981,14.7583,0;1.0981,14.7583,0;9.0981,14.7583,0;2.0981,14.7583,0;8.0981,14.7583,0;3.0981,14.7583,0;7.0981,14.7583,0;4.0981,14.7583,0;6.0981,14.7583,0;5.0981,14.7583,0;-7.0981,8.0263,0;-4.634,11.7583,0;-6.366,10.7583,0;-6.5981,7.1603,0;-5.5,11.2583,0;-6.0981,6.2942,0;-3.5,11.2583,0;-4.866,7.1603,0;-8.9641,9.2583,0;-5.732,8.6603,0;-8.5981,10.6244,0;-3.7679,12.2583,0;-5,10.3923,0;-7.5981,8.8923,0;-7.232,10.2583,0;-8.0981,9.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-.5,5.1962,0;-2.4689,13.5083,0;-4.201,13.5083,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;14.0981,15.2583,0;14.0981,14.2583,0;14.5981,14.7583,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.9019,15.2583,0;-3.4019,14.7583,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;13.0981,14.2583,0;13.0981,15.2583,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.9019,15.2583,0;-1.9019,14.2583,0;-2.567,8.9103,0;-3.433,8.4103,0;-1.933,-4.5801,0;-1.067,-4.0801,0;12.0981,14.2583,0;12.0981,15.2583,0;-2.933,7.5442,0;-2.067,8.0442,0;-.9019,15.2583,0;-.9019,14.2583,0;11.0981,14.2583,0;11.0981,15.2583,0;.0981,15.2583,0;.0981,14.2583,0;10.0981,14.2583,0;10.0981,15.2583,0;1.0981,15.2583,0;1.0981,14.2583,0;9.0981,14.2583,0;9.0981,15.2583,0;2.0981,15.2583,0;2.0981,14.2583,0;8.0981,14.2583,0;8.0981,15.2583,0;3.0981,15.2583,0;3.0981,14.2583,0;7.0981,14.2583,0;7.0981,15.2583,0;4.0981,15.2583,0;4.0981,14.2583,0;6.0981,14.2583,0;6.0981,15.2583,0;5.0981,15.2583,0;5.0981,14.2583,0;-7.5311,7.7763,0;-6.6651,8.2763,0;-4.884,12.1913,0;-4.384,11.3253,0;-6.116,10.3253,0;-6.616,11.1913,0;-7.0311,6.9103,0;-5.75,11.6913,0;-5.5981,6.2942,0;-6.3481,5.8612,0;-5.299,8.9103,0;-9.0981,10.6244,0;
DuplicatesChEBI192926_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192926_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192926_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192926_s0_p0.sdf