CompChem-Database: details for selected entry

ChEBI187318_s0_p7 (101750)

FormulaC45H72NO8P
MW786.04
InChIKeyYBLJOKQNMMQIEJ-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds127
Rotat_Bonds39
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP8.97
logP10.8843
PSA145.81
MR232.693
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-375.65145
PM7_Total_Energy_ev-9223.83366
PM7_Electronic_Energy_ev-128727.37498
PM7_Dipole_Debye10.65274
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.887
PM7_LUMO_Energy_ev0.228
PM7_COSMO_Area_square_ang669.63
PM7_COSMO_Volue_cubic_ang1134.99
PM7_Electron_Affinity_ev-0.228
PM7_Ionization_Energy_ev8.887
PM7_Energy_Gap_ev9.115
PM7_Global_Hardness_ev4.5575
PM7_Global_Softness_ev0.21941854086670323
PM7_Chemical_Potential_ev-4.3295
PM7_Electronigativity_ev4.3295
PM7_Back_Donation_Energy_ev-1.139375
PM7_Electrophilicity_ev2.0564531267142074
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,43H,3-4,6,8-10,15-16,21-22,27-28,33-42,46H2,1-2H3,(H,49,50)/f/h46H
InChI_3D1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,43H,3-4,6,8-10,15-16,21-22,27-28,33-42,46H2,1-2H3,(H,49,50)/p+1/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-/m1/s1
AuxInfo1/1/N:21,22,30,36,15,40,11,39,26,33,7,18,3,14,23,29,1,10,2,6,24,25,4,5,8,9,27,28,12,13,16,17,31,32,37,38,34,35,41,42,43,44,45,19,20,46,47,48,49,50,51,53,54,52,55/E:(49,50)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20;s22;s31s34;s32s35;s33;s36s39;;s41;;;s43s44;s41;d19;d20;;;s19s43;s20s45;s42;s44;d49s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s46;s46;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-11.9641,0;-12.866,-13.9641,0;-.5,2.5981,0;-3,-1.7321,0;-12,-11.4641,0;-13.732,-14.4641,0;-1.5,4.3301,0;-5,-1.7321,0;-12,-9.4641,0;-13.732,-16.4641,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,-8.9641,0;-14.5981,-16.9641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-2,6.9282,0;-14.5981,-21.9641,0;-.5,.866,0;-1.5,-.866,0;-12.866,-12.9641,0;-1,3.4641,0;-4,-1.7321,0;-12,-10.4641,0;-13.732,-15.4641,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,-7.9641,0;-14.5981,-17.9641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-14.5981,-20.9641,0;-7.5,-2.5981,0;-11.134,-6.9641,0;-14.5981,-18.9641,0;-14.5981,-19.9641,0;-18,-3.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-15,-4.4641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-13.299,-11.7141,0;-12.433,-14.2141,0;0,2.5981,0;-2.75,-2.1651,0;-11.567,-11.7141,0;-14.1651,-14.2141,0;-2,4.3301,0;-5.25,-1.299,0;-12.433,-9.2141,0;-13.299,-16.7141,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,-9.2141,0;-15.0311,-16.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.0981,-21.9641,0;-15.0981,-21.9641,0;-14.5981,-22.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.366,-12.9641,0;-13.366,-12.9641,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,-10.4641,0;-11.5,-10.4641,0;-13.232,-15.4641,0;-14.232,-15.4641,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,-7.9641,0;-10.634,-7.9641,0;-14.0981,-17.9641,0;-15.0981,-17.9641,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-15.0981,-20.9641,0;-14.0981,-20.9641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,-6.9641,0;-10.634,-6.9641,0;-14.0981,-18.9641,0;-15.0981,-18.9641,0;-15.0981,-19.9641,0;-14.0981,-19.9641,0;-18,-3.9641,0;-18,-2.9641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;
DuplicatesChEBI187318_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187318_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187318_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187318_s0_p7.sdf