CompChem-Database: details for selected entry

ChEBI186285_s0 (100830)

FormulaC47H85O10P
MW841.16
InChIKeyKNMNKNMFZYWLCN-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds142
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.28
logP12.5057
PSA158.63
MR243.036
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-607.68014
PM7_Total_Energy_ev-10054.16804
PM7_Electronic_Energy_ev-138899.40223
PM7_Dipole_Debye3.98632
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.472
PM7_LUMO_Energy_ev-0.715
PM7_COSMO_Area_square_ang813.53
PM7_COSMO_Volue_cubic_ang1215.92
PM7_Electron_Affinity_ev0.715
PM7_Ionization_Energy_ev9.472
PM7_Energy_Gap_ev8.757
PM7_Global_Hardness_ev4.3785
PM7_Global_Softness_ev0.2283887175973507
PM7_Chemical_Potential_ev-5.0935
PM7_Electronigativity_ev5.0935
PM7_Back_Donation_Energy_ev-1.094625
PM7_Electrophilicity_ev2.962629011076853
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-nonadecanoyloxy-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)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=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/C47H85O10P/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/h11,13,17,19,22-23,27,29,44-45,48-49H,3-10,12,14-16,18,20-21,24-26,28,30-43H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C47H85O10P/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/h11,13,17,19,22-23,27,29,44-45,48-49H,3-10,12,14-16,18,20-21,24-26,28,30-43H2,1-2H3,(H,52,53)/b13-11-,19-17-,23-22-,29-27-/t44-,45+/m0/s1
AuxInfo1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,40,1,41,13,2,4,39,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,42,44,43,45,46,47,9,10,51,52,48,49,50,53,54,56,57,55,58/E:(52,53)/F:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,40,1,41,13,2,4,39,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,42,44,43,45,46,47,9,10,51,52,48,49,53,50,54,56,57,55,58/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39s40;;;;;s42s44;s43s45;d9;d10;;s42;s46;;s9s43;s10s47;s44;s45;d50s53s56s57;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;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;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;10.366,23.0981,0;-.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;10.366,22.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,21.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,20.0981,0;10.366,9.0981,0;10.366,19.0981,0;10.366,10.0981,0;10.366,18.0981,0;10.366,11.0981,0;10.366,17.0981,0;10.366,12.0981,0;10.366,16.0981,0;10.366,13.0981,0;10.366,15.0981,0;10.366,14.0981,0;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;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,23.0981,0;9.866,23.0981,0;10.366,23.5981,0;-.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;9.866,22.0981,0;10.866,22.0981,0;-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;9.866,21.0981,0;10.866,21.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,20.0981,0;10.866,20.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,19.0981,0;10.866,19.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,13.0981,0;9.866,13.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,14.0981,0;9.866,14.0981,0;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;
DuplicatesChEBI186285_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186285_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186285_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186285_s0.sdf