CompChem-Database: details for selected entry

ChEBI185588_s0_p0 (100203)

FormulaC52H96NO8P
MW894.31
InChIKeyRQAQYJJCTYEKBQ-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds157
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.77
logP15.7133
PSA130.2
MR267.549
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-544.50303
PM7_Total_Energy_ev-10412.61456
PM7_Electronic_Energy_ev-158275.39362
PM7_Dipole_Debye4.28502
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.071
PM7_LUMO_Energy_ev-0.411
PM7_COSMO_Area_square_ang810.64
PM7_COSMO_Volue_cubic_ang1344.8
PM7_Electron_Affinity_ev0.411
PM7_Ionization_Energy_ev9.071
PM7_Energy_Gap_ev8.66
PM7_Global_Hardness_ev4.33
PM7_Global_Softness_ev0.23094688221709006
PM7_Chemical_Potential_ev-4.741
PM7_Electronigativity_ev4.741
PM7_Back_Donation_Energy_ev-1.0825
PM7_Electrophilicity_ev2.5955058891454965
OPENEYE_Name[(2~{S})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-propyl] tetracosanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCNC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCNC)O
InChI1/C52H96NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53-3)61-52(55)45-43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,26,29,33,35,50,53H,4-12,14,16-18,20,22-25,27-28,30-32,34,36-49H2,1-3H3,(H,56,57)/f/h56H
InChI_3D1S/C52H96NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53-3)61-52(55)45-43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,26,29,33,35,50,53H,4-12,14,16-18,20,22-25,27-28,30-32,34,36-49H2,1-3H3,(H,56,57)/b15-13-,21-19-,29-26-,35-33-/t50-/m0/s1
AuxInfo1/1/N:12,11,13,22,21,28,27,31,23,33,17,35,7,37,5,39,15,41,3,43,1,45,14,47,46,2,44,42,4,40,16,38,6,36,8,34,18,32,24,30,29,25,26,19,20,48,49,50,51,52,9,10,53,54,55,56,57,58,60,61,59,62/E:(56,57)/F:12,11,13,22,21,28,27,31,23,33,17,35,7,37,5,39,15,41,3,43,1,45,14,47,46,2,44,42,4,40,16,38,6,36,8,34,18,32,24,30,29,25,26,19,20,48,49,50,51,52,9,10,53,54,55,57,56,58,60,61,59,62/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s46;;s48;;;s50s51;s13s48;d9;d10;;;s9s50;s10s52;s49;s51;d56s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s57;/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;2,3.4641,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;10.366,28.0981,0;5,-1.2679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,27.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,26.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,25.0981,0;10.366,9.0981,0;10.366,24.0981,0;10.366,10.0981,0;10.366,23.0981,0;10.366,11.0981,0;10.366,22.0981,0;10.366,12.0981,0;10.366,21.0981,0;10.366,13.0981,0;10.366,20.0981,0;10.366,14.0981,0;10.366,19.0981,0;10.366,15.0981,0;10.366,18.0981,0;10.366,16.0981,0;10.366,17.0981,0;6.5,-.4019,0;7.5,-.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;5.5,-.4019,0;11.232,4.5981,0;8.5,4.3301,0;9.5,-1.4019,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;8.5,-.4019,0;9.5,.5981,0;9.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,28.0981,0;9.866,28.0981,0;10.366,28.5981,0;4.567,-1.0179,0;5.433,-1.5179,0;4.75,-1.701,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,27.0981,0;10.866,27.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,26.0981,0;10.866,26.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,25.0981,0;10.866,25.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,24.0981,0;10.866,24.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,23.0981,0;10.866,23.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,22.0981,0;10.866,22.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,21.0981,0;10.866,21.0981,0;10.866,13.0981,0;9.866,13.0981,0;9.866,20.0981,0;10.866,20.0981,0;10.866,14.0981,0;9.866,14.0981,0;9.866,19.0981,0;10.866,19.0981,0;10.866,15.0981,0;9.866,15.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,16.0981,0;9.866,16.0981,0;9.866,17.0981,0;10.866,17.0981,0;6.5,.0981,0;6.5,-.9019,0;7.5,-.9019,0;7.5,.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;5.25,.0311,0;10.75,-.8349,0;
DuplicatesChEBI185588_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185588_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185588_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185588_s0_p0.sdf