CompChem-Database: details for selected entry

ChEBI186527_s0 (101048)

FormulaC47H87O10P
MW843.17
InChIKeyNAOIZFXQNWEONO-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds144
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.52
logP12.7297
PSA158.63
MR243.51
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-630.77273
PM7_Total_Energy_ev-10081.85009
PM7_Electronic_Energy_ev-136040.17549
PM7_Dipole_Debye5.08953
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.587
PM7_LUMO_Energy_ev-0.313
PM7_COSMO_Area_square_ang836.45
PM7_COSMO_Volue_cubic_ang1213.48
PM7_Electron_Affinity_ev0.313
PM7_Ionization_Energy_ev9.587
PM7_Energy_Gap_ev9.274
PM7_Global_Hardness_ev4.637
PM7_Global_Softness_ev0.21565667457407806
PM7_Chemical_Potential_ev-4.95
PM7_Electronigativity_ev4.95
PM7_Back_Donation_Energy_ev-1.15925
PM7_Electrophilicity_ev2.6420638343756737
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C47H87O10P/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/h11,13,17,19-20,24,44-45,48-49H,3-10,12,14-16,18,21-23,25-43H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C47H87O10P/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/h11,13,17,19-20,24,44-45,48-49H,3-10,12,14-16,18,21-23,25-43H2,1-2H3,(H,52,53)/b13-11-,19-17-,24-20-/t44-,45+/m0/s1
AuxInfo1/1/N:9,10,18,19,26,27,20,33,12,38,3,36,1,30,11,23,2,15,4,6,13,21,28,5,34,14,39,22,41,29,40,35,37,31,32,24,25,16,17,42,44,43,45,46,47,7,8,51,52,48,49,50,53,54,56,57,55,58/E:(52,53)/F:9,10,18,19,26,27,20,33,12,38,3,36,1,30,11,23,2,15,4,6,13,21,28,5,34,14,39,22,41,29,40,35,37,31,32,24,25,16,17,42,44,43,45,46,47,7,8,51,52,48,49,53,50,54,56,57,55,58/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s31;s30;s32;s33s36;s34;s37;s39s40;;;;;s42s44;s43s45;d7;d8;;s42;s46;;s7s43;s8s47;s44;s45;d50s53s56s57;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;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;13.866,12.2321,0;13,12.7321,0;13.866,4.2321,0;11.5,2.5981,0;2,-5.1962,0;13,21.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,11.2321,0;13,13.7321,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13,20.7321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,10.2321,0;13,14.7321,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13,19.7321,0;2.5,2.5981,0;13.866,9.2321,0;13,15.7321,0;13.866,7.2321,0;8.5,2.5981,0;13,18.7321,0;3.5,2.5981,0;13.866,8.2321,0;13,16.7321,0;7.5,2.5981,0;13,17.7321,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;9,-1.2679,0;13,2.7321,0;11,-1.2679,0;13,.7321,0;10,-1.2679,0;13,1.7321,0;14.732,3.7321,0;12,3.4641,0;13,-2.2679,0;8,-1.2679,0;10,-2.2679,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;12,-1.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.299,12.4821,0;12.567,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,21.7321,0;12.5,21.7321,0;13,22.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.366,11.2321,0;14.366,11.2321,0;13.5,13.7321,0;12.5,13.7321,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;12.5,20.7321,0;13.5,20.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.366,10.2321,0;14.366,10.2321,0;13.5,14.7321,0;12.5,14.7321,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;12.5,19.7321,0;13.5,19.7321,0;2.5,2.0981,0;2.5,3.0981,0;13.366,9.2321,0;14.366,9.2321,0;13.5,15.7321,0;12.5,15.7321,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;12.5,18.7321,0;13.5,18.7321,0;3.5,2.0981,0;3.5,3.0981,0;13.366,8.2321,0;14.366,8.2321,0;13.5,16.7321,0;12.5,16.7321,0;7.5,3.0981,0;7.5,2.0981,0;12.5,17.7321,0;13.5,17.7321,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;9,-.7679,0;9,-1.7679,0;13.5,2.7321,0;12.5,2.7321,0;11,-1.7679,0;11,-.7679,0;12.5,.7321,0;13.5,.7321,0;10,-.7679,0;13.5,1.7321,0;7.75,-.8349,0;9.567,-2.5179,0;14.25,-1.701,0;
DuplicatesChEBI186527_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186527_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186527_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186527_s0.sdf