CompChem-Database: details for selected entry

ChEBI184654_s0_p0 (99352)

FormulaC50H94NO8P
MW868.27
InChIKeyINBBJEQVPARZML-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds153
Rotat_Bonds50
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.03
logP15.1571
PSA130.2
MR258.409
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-546.79572
PM7_Total_Energy_ev-10140.48448
PM7_Electronic_Energy_ev-130916.47154
PM7_Dipole_Debye4.08781
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.182
PM7_LUMO_Energy_ev-0.557
PM7_COSMO_Area_square_ang907.53
PM7_COSMO_Volue_cubic_ang1270.48
PM7_Electron_Affinity_ev0.557
PM7_Ionization_Energy_ev9.182
PM7_Energy_Gap_ev8.625
PM7_Global_Hardness_ev4.3125
PM7_Global_Softness_ev0.2318840579710145
PM7_Chemical_Potential_ev-4.8695
PM7_Electronigativity_ev4.8695
PM7_Back_Donation_Energy_ev-1.078125
PM7_Electrophilicity_ev2.7492208985507247
OPENEYE_Name[(2~{S})-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCNC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCCNC)O
InChI1/C50H94NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,48,51H,4-12,14,16-17,22-47H2,1-3H3,(H,54,55)/f/h54H
InChI_3D1S/C50H94NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,48,51H,4-12,14,16-17,22-47H2,1-3H3,(H,54,55)/b15-13-,20-18-,21-19-/t48-/m0/s1
AuxInfo1/1/N:10,9,11,20,19,28,27,34,21,36,13,30,3,23,1,15,12,5,2,6,4,16,24,31,37,14,41,43,22,45,29,44,35,42,40,38,39,32,33,25,26,17,18,46,47,48,49,50,7,8,51,52,53,54,55,56,58,59,57,60/E:(54,55)/F:10,9,11,20,19,28,27,34,21,36,13,30,3,23,1,15,12,5,2,6,4,16,24,31,37,14,41,43,22,45,29,44,35,42,40,38,39,32,33,25,26,17,18,46,47,48,49,50,7,8,51,52,53,55,54,56,58,59,57,60/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28;s29;s30s34;s31;s32;s33;s35s39;s37;s38;s41;s42;s43s44;;s46;;;s48s49;s11s46;d7;d8;;;s7s48;s8s50;s47;s49;d54s55s58s59;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11,-13.5359,0;11.866,-13.0359,0;11.866,.9641,0;9.5,2.5981,0;2,-5.1962,0;11,-21.5359,0;6.5,7.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11,-14.5359,0;11.866,-12.0359,0;11.866,-.0359,0;8.5,2.5981,0;1.5,-4.3301,0;11,-20.5359,0;.5,-2.5981,0;1.5,2.5981,0;11,-15.5359,0;11.866,-11.0359,0;11.866,-1.0359,0;7.5,2.5981,0;1,-3.4641,0;11,-19.5359,0;2.5,2.5981,0;11,-16.5359,0;11.866,-10.0359,0;11.866,-2.0359,0;6.5,2.5981,0;11,-18.5359,0;3.5,2.5981,0;11,-17.5359,0;11.866,-9.0359,0;11.866,-3.0359,0;5.5,2.5981,0;4.5,2.5981,0;11.866,-8.0359,0;11.866,-4.0359,0;11.866,-7.0359,0;11.866,-5.0359,0;11.866,-6.0359,0;8,6.4641,0;9,6.4641,0;11,2.4641,0;11,4.4641,0;11,3.4641,0;7,6.4641,0;12.7321,1.4641,0;10,1.732,0;11,7.4641,0;12,6.4641,0;11,1.4641,0;10,3.4641,0;10,6.4641,0;11,5.4641,0;11,6.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.567,-13.2859,0;12.299,-13.2859,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.5,-21.5359,0;10.5,-21.5359,0;11,-22.0359,0;6.067,7.0801,0;6.933,7.5801,0;6.25,7.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;11.5,-14.5359,0;10.5,-14.5359,0;11.366,-12.0359,0;12.366,-12.0359,0;12.366,-.0359,0;11.366,-.0359,0;8.5,2.0981,0;8.5,3.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;10.5,-20.5359,0;11.5,-20.5359,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;11.5,-15.5359,0;10.5,-15.5359,0;11.366,-11.0359,0;12.366,-11.0359,0;12.366,-1.0359,0;11.366,-1.0359,0;7.5,2.0981,0;7.5,3.0981,0;1.433,-3.2141,0;.567,-3.7141,0;10.5,-19.5359,0;11.5,-19.5359,0;2.5,3.0981,0;2.5,2.0981,0;11.5,-16.5359,0;10.5,-16.5359,0;11.366,-10.0359,0;12.366,-10.0359,0;12.366,-2.0359,0;11.366,-2.0359,0;6.5,2.0981,0;6.5,3.0981,0;10.5,-18.5359,0;11.5,-18.5359,0;3.5,3.0981,0;3.5,2.0981,0;11.5,-17.5359,0;10.5,-17.5359,0;11.366,-9.0359,0;12.366,-9.0359,0;12.366,-3.0359,0;11.366,-3.0359,0;5.5,2.0981,0;5.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;11.366,-8.0359,0;12.366,-8.0359,0;12.366,-4.0359,0;11.366,-4.0359,0;11.366,-7.0359,0;12.366,-7.0359,0;12.366,-5.0359,0;11.366,-5.0359,0;11.366,-6.0359,0;12.366,-6.0359,0;8,5.9641,0;8,6.9641,0;9,6.9641,0;9,5.9641,0;11.5,2.4641,0;10.5,2.4641,0;10.5,4.4641,0;11.5,4.4641,0;11.5,3.4641,0;6.75,6.0311,0;12.25,6.8971,0;
DuplicatesChEBI184654_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184654_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184654_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184654_s0_p0.sdf