CompChem-Database: details for selected entry

ChEBI184889_s0 (99575)

FormulaC47H83O10P
MW839.14
InChIKeyADQMPOKGRIRADO-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds140
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.21
logP12.2817
PSA158.63
MR242.562
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-590.04072
PM7_Total_Energy_ev-10026.12539
PM7_Electronic_Energy_ev-149664.38504
PM7_Dipole_Debye5.1979
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.256
PM7_LUMO_Energy_ev-0.21
PM7_COSMO_Area_square_ang684.97
PM7_COSMO_Volue_cubic_ang1204.94
PM7_Electron_Affinity_ev0.21
PM7_Ionization_Energy_ev9.256
PM7_Energy_Gap_ev9.046
PM7_Global_Hardness_ev4.523
PM7_Global_Softness_ev0.22109219544550077
PM7_Chemical_Potential_ev-4.733
PM7_Electronigativity_ev4.733
PM7_Back_Donation_Energy_ev-1.13075
PM7_Electrophilicity_ev2.4763750829095734
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C47H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,27,29,44-45,48-49H,3-10,12,14-16,18,21,25-26,28,30-43H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C47H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,27,29,44-45,48-49H,3-10,12,14-16,18,21,25-26,28,30-43H2,1-2H3,(H,52,53)/b13-11-,19-17-,23-22-,24-20-,29-27-/t44-,45+/m0/s1
AuxInfo1/1/N:13,14,24,25,32,33,26,38,18,41,7,40,5,36,16,29,3,21,1,10,15,2,4,9,17,20,6,28,8,35,19,39,27,37,34,30,31,22,23,42,44,43,45,46,47,11,12,51,52,48,49,50,53,54,56,57,55,58/E:(52,53)/F:13,14,24,25,32,33,26,38,18,41,7,40,5,36,16,29,3,21,1,10,15,2,4,9,17,20,6,28,8,35,19,39,27,37,34,30,31,22,23,42,44,43,45,46,47,11,12,51,52,48,49,53,50,54,56,57,55,58/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24s26;s25;s27s31;s28;s29;s30;s33;s35s37;s36;s38s40;;;;;s42s44;s43s45;d11;d12;;s42;s46;;s11s43;s12s47;s44;s45;d50s53s56s57;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;s47;s51;s52;s53;/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;10.366,13.0981,0;9.5,13.5981,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;9.5,22.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,12.0981,0;9.5,14.5981,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;9.5,21.5981,0;-2,-3.4641,0;4,3.4641,0;10.366,11.0981,0;9.5,15.5981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;9.5,20.5981,0;5,3.4641,0;10.366,10.0981,0;9.5,16.5981,0;10.366,8.0981,0;9.5,19.5981,0;10.366,9.0981,0;9.5,17.5981,0;9.5,18.5981,0;5.5,-.4019,0;9.5,3.5981,0;7.5,-.4019,0;9.5,1.5981,0;6.5,-.4019,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,-1.4019,0;4.5,-.4019,0;6.5,-1.4019,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;8.5,-.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;10.799,13.3481,0;9.067,13.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,22.5981,0;9,22.5981,0;9.5,23.0981,0;-.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;9.866,12.0981,0;10.866,12.0981,0;10,14.5981,0;9,14.5981,0;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;9,21.5981,0;10,21.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;9.866,11.0981,0;10.866,11.0981,0;10,15.5981,0;9,15.5981,0;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;9,20.5981,0;10,20.5981,0;5,2.9641,0;5,3.9641,0;9.866,10.0981,0;10.866,10.0981,0;10,16.5981,0;9,16.5981,0;10.866,8.0981,0;9.866,8.0981,0;9,19.5981,0;10,19.5981,0;9.866,9.0981,0;10.866,9.0981,0;10,17.5981,0;9,17.5981,0;9,18.5981,0;10,18.5981,0;5.5,.0981,0;5.5,-.9019,0;10,3.5981,0;9,3.5981,0;7.5,-.9019,0;7.5,.0981,0;9,1.5981,0;10,1.5981,0;6.5,.0981,0;10,2.5981,0;4.25,.0311,0;6.067,-1.6519,0;10.75,-.8349,0;
DuplicatesChEBI184889_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184889_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184889_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184889_s0.sdf