CompChem-Database: details for selected entry

ChEBI180892_s0_p0 (96678)

FormulaC53H98NO8P
MW908.33
InChIKeyXTAZYFOSAVSFAQ-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds160
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP17.16
logP15.6646
PSA121.41
MR272.45
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-545.5807
PM7_Total_Energy_ev-10562.42276
PM7_Electronic_Energy_ev-163084.68957
PM7_Dipole_Debye3.54436
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.684
PM7_LUMO_Energy_ev-0.38
PM7_COSMO_Area_square_ang849.27
PM7_COSMO_Volue_cubic_ang1369.91
PM7_Electron_Affinity_ev0.38
PM7_Ionization_Energy_ev8.684
PM7_Energy_Gap_ev8.304
PM7_Global_Hardness_ev4.152
PM7_Global_Softness_ev0.24084778420038536
PM7_Chemical_Potential_ev-4.532
PM7_Electronigativity_ev4.532
PM7_Back_Donation_Energy_ev-1.038
PM7_Electrophilicity_ev2.473389210019268
OPENEYE_Name[(2~{S})-3-[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-propyl] tetracosanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN(C)C)O
InChI1/C53H98NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54(3)4)62-53(56)46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,27,30,34,36,51H,5-13,15,17-19,21,23-26,28-29,31-33,35,37-50H2,1-4H3,(H,57,58)/f/h57H
InChI_3D1S/C53H98NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54(3)4)62-53(56)46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,27,30,34,36,51H,5-13,15,17-19,21,23-26,28-29,31-33,35,37-50H2,1-4H3,(H,57,58)/b16-14-,22-20-,30-27-,36-34-/t51-/m0/s1
AuxInfo1/1/N:12,11,13,14,23,22,29,28,32,24,34,18,36,7,38,5,40,16,42,3,44,1,46,15,48,47,2,45,43,4,41,17,39,6,37,8,35,19,33,25,31,30,26,27,20,21,49,50,51,52,53,9,10,54,55,56,57,58,59,61,62,60,63/E:(3,4)(57,58)/F:12,11,13,14,23,22,29,28,32,24,34,18,36,7,38,5,40,16,42,3,44,1,46,15,48,47,2,45,43,4,41,17,39,6,37,8,35,19,33,25,31,30,26,27,20,21,49,50,51,52,53,9,10,54,55,56,58,57,59,61,62,60,63/E:(3,4)/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s18;s19;s20;s21;s22s24;s23;s25s27;s26;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s47;;s49;;;s51s52;s13s14s49;d9;d10;;;s9s51;s10s53;s50;s52;d57s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s58;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;5.634,1.8301,0;5,5.1962,0;-.5,-6.0622,0;5.634,-21.1699,0;8.634,-.1699,0;10.366,-.1699,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;0,5.1962,0;5.634,.8301,0;4,5.1962,0;-1,-5.1962,0;5.634,-20.1699,0;-2,-3.4641,0;1,5.1962,0;5.634,-.1699,0;3,5.1962,0;-1.5,-4.3301,0;5.634,-19.1699,0;2,5.1962,0;5.634,-1.1699,0;5.634,-18.1699,0;5.634,-2.1699,0;5.634,-17.1699,0;5.634,-3.1699,0;5.634,-16.1699,0;5.634,-4.1699,0;5.634,-15.1699,0;5.634,-5.1699,0;5.634,-14.1699,0;5.634,-6.1699,0;5.634,-13.1699,0;5.634,-7.1699,0;5.634,-12.1699,0;5.634,-8.1699,0;5.634,-11.1699,0;5.634,-9.1699,0;5.634,-10.1699,0;9.5,1.3301,0;9.5,2.3301,0;6.5,3.3301,0;7.5,4.3301,0;6.5,4.3301,0;9.5,.3301,0;4.768,2.3301,0;5.5,6.0622,0;10.5,4.3301,0;9.5,5.3301,0;6.5,2.3301,0;5.5,4.3301,0;9.5,3.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-1.25,5.6292,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;5.134,-21.1699,0;6.134,-21.1699,0;5.634,-21.6699,0;8.384,.2631,0;8.884,-.6029,0;8.201,-.4199,0;10.116,-.6029,0;10.616,.2631,0;10.799,-.4199,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;0,4.6962,0;0,5.6962,0;5.134,.8301,0;6.134,.8301,0;4,5.6962,0;4,4.6962,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.134,-20.1699,0;5.134,-20.1699,0;-1.567,-3.2141,0;-2.433,-3.7141,0;1,4.6962,0;1,5.6962,0;5.134,-.1699,0;6.134,-.1699,0;3,5.6962,0;3,4.6962,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.134,-19.1699,0;5.134,-19.1699,0;2,4.6962,0;2,5.6962,0;5.134,-1.1699,0;6.134,-1.1699,0;6.134,-18.1699,0;5.134,-18.1699,0;5.134,-2.1699,0;6.134,-2.1699,0;6.134,-17.1699,0;5.134,-17.1699,0;5.134,-3.1699,0;6.134,-3.1699,0;6.134,-16.1699,0;5.134,-16.1699,0;5.134,-4.1699,0;6.134,-4.1699,0;6.134,-15.1699,0;5.134,-15.1699,0;5.134,-5.1699,0;6.134,-5.1699,0;6.134,-14.1699,0;5.134,-14.1699,0;5.134,-6.1699,0;6.134,-6.1699,0;6.134,-13.1699,0;5.134,-13.1699,0;5.134,-7.1699,0;6.134,-7.1699,0;6.134,-12.1699,0;5.134,-12.1699,0;5.134,-8.1699,0;6.134,-8.1699,0;6.134,-11.1699,0;5.134,-11.1699,0;5.134,-9.1699,0;6.134,-9.1699,0;6.134,-10.1699,0;5.134,-10.1699,0;9,1.3301,0;10,1.3301,0;10,2.3301,0;9,2.3301,0;6,3.3301,0;7,3.3301,0;7.5,3.8301,0;7.5,4.8301,0;6.5,4.8301,0;9.933,5.5801,0;
DuplicatesChEBI180892_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180892_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180892_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180892_s0_p0.sdf