CompChem-Database: details for selected entry

ChEBI184677_s0_p0 (99370)

FormulaC44H80NO8P
MW782.09
InChIKeyYBCALYDUTZDDBO-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds133
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.82
logP13.0313
PSA144.19
MR228.999
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-500.51128
PM7_Total_Energy_ev-9213.25322
PM7_Electronic_Energy_ev-119030.58225
PM7_Dipole_Debye5.48797
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.499
PM7_LUMO_Energy_ev-0.413
PM7_COSMO_Area_square_ang779.02
PM7_COSMO_Volue_cubic_ang1097.32
PM7_Electron_Affinity_ev0.413
PM7_Ionization_Energy_ev9.499
PM7_Energy_Gap_ev9.086
PM7_Global_Hardness_ev4.543
PM7_Global_Softness_ev0.2201188641866608
PM7_Chemical_Potential_ev-4.956
PM7_Electronigativity_ev4.956
PM7_Back_Donation_Energy_ev-1.13575
PM7_Electrophilicity_ev2.7032727272727275
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,42H,3-10,12,14-16,18,20,23-24,27-41,45H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,42H,3-10,12,14-16,18,20,23-24,27-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,26-25-/t42-/m1/s1
AuxInfo1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,8,35,17,33,23,31,28,29,24,25,18,19,40,41,42,43,44,9,10,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,8,35,17,33,23,31,28,29,24,25,18,19,40,41,42,43,44,9,10,45,46,47,49,48,50,52,53,51,54/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s24;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;;;s42s43;s40;d9;d10;;;s9s42;s10s44;s41;s43;d48s49s52s53;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;s45;s45;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-7,8.6603,0;-5.366,11.0263,0;-.5,-6.0622,0;-5.366,27.0263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-6.5,7.7942,0;-5.366,12.0263,0;-1,-5.1962,0;-5.366,26.0263,0;-2,-3.4641,0;-5,5.1962,0;-6,6.9282,0;-5.366,13.0263,0;-1.5,-4.3301,0;-5.366,25.0263,0;-5.5,6.0622,0;-5.366,14.0263,0;-5.366,24.0263,0;-5.366,15.0263,0;-5.366,23.0263,0;-5.366,16.0263,0;-5.366,22.0263,0;-5.366,17.0263,0;-5.366,21.0263,0;-5.366,18.0263,0;-5.366,20.0263,0;-5.366,19.0263,0;1.5,9.5263,0;.5,9.5263,0;-5.5,9.5263,0;-3.5,9.5263,0;-4.5,9.5263,0;2.5,9.5263,0;-8,8.6603,0;-6.2321,10.5263,0;-1.5,8.5263,0;-1.5,10.5263,0;-6.5,9.5263,0;-4.5,10.5263,0;-.5,9.5263,0;-2.5,9.5263,0;-1.5,9.5263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5.866,27.0263,0;-4.866,27.0263,0;-5.366,27.5263,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.866,12.0263,0;-4.866,12.0263,0;-1.433,-5.4462,0;-.567,-4.9462,0;-4.866,26.0263,0;-5.866,26.0263,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.866,13.0263,0;-4.866,13.0263,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.866,25.0263,0;-5.866,25.0263,0;-5.067,6.3122,0;-5.933,5.8122,0;-5.866,14.0263,0;-4.866,14.0263,0;-4.866,24.0263,0;-5.866,24.0263,0;-5.866,15.0263,0;-4.866,15.0263,0;-4.866,23.0263,0;-5.866,23.0263,0;-5.866,16.0263,0;-4.866,16.0263,0;-4.866,22.0263,0;-5.866,22.0263,0;-5.866,17.0263,0;-4.866,17.0263,0;-4.866,21.0263,0;-5.866,21.0263,0;-5.866,18.0263,0;-4.866,18.0263,0;-4.866,20.0263,0;-5.866,20.0263,0;-5.866,19.0263,0;-4.866,19.0263,0;1.5,10.0263,0;1.5,9.0263,0;.5,9.0263,0;.5,10.0263,0;-5.5,9.0263,0;-5.5,10.0263,0;-3.5,10.0263,0;-3.5,9.0263,0;-4.5,9.0263,0;2.75,9.9593,0;2.75,9.0933,0;-1.933,10.7763,0;
DuplicatesChEBI184677_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184677_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184677_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184677_s0_p0.sdf