CompChem-Database: details for selected entry

ChEBI191113_s0_p0 (104976)

FormulaC45H76NO8P
MW790.07
InChIKeyIASWBBKQNGQFJH-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds130
Rotat_Bonds41
Unbranched_Chain20
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.4
logP12.3172
PSA147.35
MR232.872
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-410.08956
PM7_Total_Energy_ev-9278.9569
PM7_Electronic_Energy_ev-122972.4605
PM7_Dipole_Debye3.14268
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.16
PM7_LUMO_Energy_ev-0.58
PM7_COSMO_Area_square_ang747.64
PM7_COSMO_Volue_cubic_ang1128.78
PM7_Electron_Affinity_ev0.58
PM7_Ionization_Energy_ev9.16
PM7_Energy_Gap_ev8.58
PM7_Global_Hardness_ev4.29
PM7_Global_Softness_ev0.2331002331002331
PM7_Chemical_Potential_ev-4.87
PM7_Electronigativity_ev4.87
PM7_Back_Donation_Energy_ev-1.0725
PM7_Electrophilicity_ev2.764207459207459
OPENEYE_Name[(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},4~{Z})-octadeca-1,4-dienoxy]ethyl] (4~{Z},7~{R},8~{E},10~{Z},13~{Z},16~{Z},19~{Z})-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC=CCC)C=CC(CC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN)O
Canonical_SMILESCCCCCCCCCCCCC/C=CC/C=COC[C@H](OC(=O)CC/C=CC[C@H](/C=C/C=C/C/C=CC/C=CC/C=CCC)O)CO[P@](=O)(OCCN)O
InChI1/C45H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-30-32-36-43(47)35-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,25-28,30-32,34-35,39,43-44,47H,3-5,7,9-11,13,15-19,21,23-24,29,33,36-38,40-42,46H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-30-32-36-43(47)35-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,25-28,30-32,34-35,39,43-44,47H,3-5,7,9-11,13,15-19,21,23-24,29,33,36-38,40-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,22-20-,27-25-,28-26-,32-30-,35-31+,39-34-/t43-,44-/m0/s1
AuxInfo1/1/N:19,18,29,24,31,11,33,9,35,22,37,8,39,7,38,21,36,34,32,6,30,5,26,20,12,3,10,1,23,13,2,14,25,15,4,27,28,40,16,41,42,43,44,45,17,46,49,47,48,50,51,53,54,52,55/E:(49,50)/F:19,18,29,24,31,11,33,9,35,22,37,8,39,7,38,21,36,34,32,6,30,5,26,20,12,3,10,1,23,13,2,14,25,15,4,27,28,40,16,41,42,43,44,45,17,46,49,47,50,48,51,53,54,52,55/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;w9;w10;;w13;;w15;;;;s3s5;s6s7;s8s9;s10s15;s11s18;s13;s12;s14;s17s25;s19;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;;;s4s27;s42s43;s40;d17;;s44;;s16s42;s17s45;s41;s43;d48s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;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;s45;s46;s46;s49;s50;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,0,0;-5,0,0;-5.5,-.866,0;-7.5,-.866,0;-2.9019,-12.2942,0;-8,-1.7321,0;-2.0359,-12.7942,0;-2.5,-4.3301,0;-1.5,-4.3301,0;-2.9019,-10.2942,0;-3.768,-9.7942,0;-4,-6.9282,0;-10,-1.7321,0;-2.0359,-25.7942,0;-1.5,.866,0;-4,0,0;-6.5,-.866,0;-2.9019,-11.2942,0;-9,-1.7321,0;-3,-5.1962,0;-2.0359,-13.7942,0;-1,-3.4641,0;-3.5,-6.0622,0;-2.0359,-24.7942,0;-2.0359,-14.7942,0;-2.0359,-23.7942,0;-2.0359,-15.7942,0;-2.0359,-22.7942,0;-2.0359,-16.7942,0;-2.0359,-21.7942,0;-2.0359,-17.7942,0;-2.0359,-20.7942,0;-2.0359,-18.7942,0;-2.0359,-19.7942,0;-6.5981,-3.6962,0;-7.0981,-4.5622,0;-4.634,-8.2942,0;-6.366,-7.2942,0;-.5,-2.5981,0;-5.5,-7.7942,0;-6.0981,-2.8301,0;-3.5,-7.7942,0;-8.9641,-5.7942,0;.366,-3.0981,0;-8.5981,-7.1603,0;-3.768,-8.7942,0;-5,-6.9282,0;-7.5981,-5.4282,0;-7.2321,-6.7942,0;-8.0981,-6.2942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,1.299,0;-2.75,-.433,0;-5.25,.433,0;-5.25,-1.299,0;-7.75,-.433,0;-3.3349,-12.5442,0;-7.75,-2.1651,0;-1.6029,-12.5442,0;-2.75,-3.8971,0;-1.25,-4.7631,0;-2.4689,-10.0442,0;-4.201,-10.0442,0;-10,-2.2321,0;-10,-1.2321,0;-10.5,-1.7321,0;-2.5359,-25.7942,0;-1.5359,-25.7942,0;-2.0359,-26.2942,0;-1.5,1.366,0;-1.5,.366,0;-4,.5,0;-4,-.5,0;-6.5,-.366,0;-6.5,-1.366,0;-2.4019,-11.2942,0;-3.4019,-11.2942,0;-9,-2.2321,0;-9,-1.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.5359,-13.7942,0;-1.5359,-13.7942,0;-1.433,-3.2141,0;-.567,-3.7141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.5359,-24.7942,0;-2.5359,-24.7942,0;-2.5359,-14.7942,0;-1.5359,-14.7942,0;-1.5359,-23.7942,0;-2.5359,-23.7942,0;-2.5359,-15.7942,0;-1.5359,-15.7942,0;-1.5359,-22.7942,0;-2.5359,-22.7942,0;-2.5359,-16.7942,0;-1.5359,-16.7942,0;-1.5359,-21.7942,0;-2.5359,-21.7942,0;-2.5359,-17.7942,0;-1.5359,-17.7942,0;-1.5359,-20.7942,0;-2.5359,-20.7942,0;-2.5359,-18.7942,0;-1.5359,-18.7942,0;-1.5359,-19.7942,0;-2.5359,-19.7942,0;-6.1651,-3.9462,0;-7.0311,-3.4462,0;-7.5311,-4.3122,0;-6.6651,-4.8122,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-.933,-2.3481,0;-5.75,-8.2272,0;-5.5981,-2.8301,0;-6.3481,-2.3971,0;.799,-2.8481,0;-9.0981,-7.1603,0;
DuplicatesChEBI191113_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191113_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191113_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191113_s0_p0.sdf