CompChem-Database: details for selected entry

ChEBI184148_s0_p0 (98876)

FormulaC47H82NO8P
MW820.14
InChIKeyWIFLVHIKWGINAQ-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds138
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.99
logP13.7536
PSA144.19
MR242.472
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.48504
PM7_Total_Energy_ev-9607.62817
PM7_Electronic_Energy_ev-130210.38321
PM7_Dipole_Debye5.05285
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.639
PM7_LUMO_Energy_ev-0.415
PM7_COSMO_Area_square_ang801.01
PM7_COSMO_Volue_cubic_ang1173.45
PM7_Electron_Affinity_ev0.415
PM7_Ionization_Energy_ev9.639
PM7_Energy_Gap_ev9.224
PM7_Global_Hardness_ev4.612
PM7_Global_Softness_ev0.2168256721595837
PM7_Chemical_Potential_ev-5.027
PM7_Electronigativity_ev5.027
PM7_Back_Donation_Energy_ev-1.153
PM7_Electrophilicity_ev2.739671400693842
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-icosanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI1/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-/t45-/m1/s1
AuxInfo1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,42,17,2,41,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,24,25,43,44,45,46,47,13,14,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,42,17,2,41,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,24,25,43,44,45,46,47,13,14,48,49,50,52,51,53,55,56,54,57/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;s43;;;s45s46;s43;d13;d14;;;s13s45;s14s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s46;s47;s48;s48;s52;/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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;9.866,-19.768,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;9.866,-1.768,0;6.5,.866,0;9.866,-18.768,0;9.866,-2.768,0;9.866,-17.768,0;9.866,-3.768,0;9.866,-16.768,0;9.866,-4.768,0;9.866,-15.768,0;9.866,-5.768,0;9.866,-14.768,0;9.866,-6.768,0;9.866,-13.768,0;9.866,-7.768,0;9.866,-12.768,0;9.866,-8.768,0;9.866,-11.768,0;9.866,-9.768,0;9.866,-10.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,-19.768,0;9.366,-19.768,0;9.866,-20.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;9.366,-18.768,0;10.366,-18.768,0;10.366,-2.768,0;9.366,-2.768,0;9.366,-17.768,0;10.366,-17.768,0;10.366,-3.768,0;9.366,-3.768,0;9.366,-16.768,0;10.366,-16.768,0;10.366,-4.768,0;9.366,-4.768,0;9.366,-15.768,0;10.366,-15.768,0;10.366,-5.768,0;9.366,-5.768,0;9.366,-14.768,0;10.366,-14.768,0;10.366,-6.768,0;9.366,-6.768,0;9.366,-13.768,0;10.366,-13.768,0;10.366,-7.768,0;9.366,-7.768,0;9.366,-12.768,0;10.366,-12.768,0;10.366,-8.768,0;9.366,-8.768,0;9.366,-11.768,0;10.366,-11.768,0;10.366,-9.768,0;9.366,-9.768,0;9.366,-10.768,0;10.366,-10.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;
DuplicatesChEBI184148_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184148_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184148_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184148_s0_p0.sdf