CompChem-Database: details for selected entry

ChEBI186307_s0 (100852)

FormulaC44H85O9P
MW789.12
InChIKeyFELJKRWDNDURSP-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds138
Rotat_Bonds47
Unbranched_Chain20
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.68
logP12.2568
PSA141.56
MR229.363
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-592.35997
PM7_Total_Energy_ev-9391.06799
PM7_Electronic_Energy_ev-115410.254
PM7_Dipole_Debye3.00467
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.623
PM7_LUMO_Energy_ev-0.338
PM7_COSMO_Area_square_ang879.36
PM7_COSMO_Volue_cubic_ang1123.7
PM7_Electron_Affinity_ev0.338
PM7_Ionization_Energy_ev9.623
PM7_Energy_Gap_ev9.285
PM7_Global_Hardness_ev4.6425
PM7_Global_Softness_ev0.2154011847065159
PM7_Chemical_Potential_ev-4.9805
PM7_Electronigativity_ev4.9805
PM7_Back_Donation_Energy_ev-1.160625
PM7_Electrophilicity_ev2.6715541464728054
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C44H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43,45-46H,3-10,12,14-16,18,20-41H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C44H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43,45-46H,3-10,12,14-16,18,20-41H2,1-2H3,(H,48,49)/b13-11-,19-17-/t42-,43+/m0/s1
AuxInfo1/1/N:6,7,12,13,17,18,14,21,9,24,3,26,1,27,8,28,2,29,4,30,10,15,31,19,32,22,33,25,34,23,35,20,36,16,37,11,38,39,41,40,42,43,44,5,47,48,45,46,49,51,52,53,50,54/E:(48,49)/F:6,7,12,13,17,18,14,21,9,24,3,26,1,27,8,28,2,29,4,30,10,15,31,19,32,22,33,25,34,23,35,20,36,16,37,11,38,39,41,40,42,43,44,5,47,48,45,49,46,51,52,53,50,54/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12s14;s13;s15;s16;s18;s19;s20;s21;s22s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;;;;s39s41;s40s42;d5;;s39;s43;;s5s44;s38s40;s41;s42;d46s49s52s53;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;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;s44;s47;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-7,10.3923,0;2,-5.1962,0;-24.3205,2.1244,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-6.5,9.5263,0;1.5,-4.3301,0;-23.4545,2.6244,0;.5,-2.5981,0;-3,3.4641,0;-6,8.6603,0;1,-3.4641,0;-22.5885,3.1244,0;-3.5,4.3301,0;-5.5,7.7942,0;-21.7224,3.6244,0;-4,5.1962,0;-5,6.9282,0;-20.8564,4.1244,0;-4.5,6.0622,0;-19.9904,4.6244,0;-19.1244,5.1244,0;-18.2583,5.6244,0;-17.3923,6.1244,0;-16.5263,6.6244,0;-15.6603,7.1244,0;-14.7942,7.6244,0;-13.9282,8.1244,0;-13.0622,8.6244,0;-12.1962,9.1244,0;-11.3301,9.6244,0;-10.4641,10.1244,0;-9.5981,10.6244,0;-2.4019,10.1603,0;-7.866,11.6244,0;-3.4019,11.8923,0;-6.134,12.6244,0;-2.9019,11.0263,0;-7,12.1244,0;-8,10.3923,0;-3.5359,14.1244,0;-1.9019,9.2942,0;-2.0359,11.5263,0;-4.9019,14.4904,0;-6.5,11.2583,0;-8.7321,11.1244,0;-3.9019,12.7583,0;-5.268,13.1244,0;-4.4019,13.6244,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-24.5705,2.5574,0;-24.0705,1.6913,0;-24.7535,1.8744,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-6.933,9.2763,0;-6.067,9.7763,0;1.933,-4.0801,0;1.067,-4.5801,0;-23.2045,2.1913,0;-23.7045,3.0574,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;1.433,-3.2141,0;.567,-3.7141,0;-22.3385,2.6913,0;-22.8385,3.5574,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-21.4724,3.1913,0;-21.9724,4.0574,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-20.6064,3.6913,0;-21.1064,4.5574,0;-4.067,6.3122,0;-4.933,5.8122,0;-19.7404,4.1913,0;-20.2404,5.0574,0;-18.8744,4.6913,0;-19.3744,5.5574,0;-18.0083,5.1913,0;-18.5083,6.0574,0;-17.1423,5.6913,0;-17.6423,6.5574,0;-16.2763,6.1913,0;-16.7763,7.0574,0;-15.4103,6.6913,0;-15.9103,7.5574,0;-14.5442,7.1913,0;-15.0442,8.0574,0;-13.6782,7.6913,0;-14.1782,8.5574,0;-12.8122,8.1913,0;-13.3122,9.0574,0;-11.9462,8.6913,0;-12.4462,9.5574,0;-11.0801,9.1913,0;-11.5801,10.0574,0;-10.2141,9.6913,0;-10.7141,10.5574,0;-9.3481,10.1913,0;-9.8481,11.0574,0;-2.8349,9.9103,0;-1.9689,10.4103,0;-8.116,12.0574,0;-7.616,11.1913,0;-2.9689,12.1423,0;-3.8349,11.6423,0;-5.884,12.1913,0;-6.384,13.0574,0;-3.3349,10.7763,0;-7.25,12.5574,0;-2.1519,8.8612,0;-1.6029,11.2763,0;-4.6519,14.9234,0;
DuplicatesChEBI186307_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186307_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186307_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186307_s0.sdf