CompChem-Database: details for selected entry

ChEBI188404_s0_p7 (102733)

FormulaC47H76NO8P
MW814.09
InChIKeyRHMBSGJXCWTXLZ-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds133
Rotat_Bonds41
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP9.96
logP11.6645
PSA145.81
MR242.307
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-375.23878
PM7_Total_Energy_ev-9523.44863
PM7_Electronic_Energy_ev-132687.53684
PM7_Dipole_Debye8.93177
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.997
PM7_LUMO_Energy_ev0.242
PM7_COSMO_Area_square_ang747.15
PM7_COSMO_Volue_cubic_ang1151.93
PM7_Electron_Affinity_ev-0.242
PM7_Ionization_Energy_ev8.997
PM7_Energy_Gap_ev9.239
PM7_Global_Hardness_ev4.6195
PM7_Global_Softness_ev0.21647364433380237
PM7_Chemical_Potential_ev-4.3775
PM7_Electronigativity_ev4.3775
PM7_Back_Donation_Energy_ev-1.154875
PM7_Electrophilicity_ev2.0740887812533826
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C47H76NO8P/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33,45H,3-5,7,9-10,15-16,21,23,26,29,32,34-44,48H2,1-2H3,(H,51,52)/f/h48H
InChI_3D1S/C47H76NO8P/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33,45H,3-5,7,9-10,15-16,21,23,26,29,32,34-44,48H2,1-2H3,(H,51,52)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t45-/m1/s1
AuxInfo1/1/N:22,21,36,30,41,15,38,11,32,26,17,7,13,3,28,23,9,1,5,2,25,6,24,10,4,29,8,14,27,18,12,33,16,39,31,42,37,40,34,35,43,44,45,46,47,19,20,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;s35;s36s38;s39s40;;s43;;;s45s46;s43;d19;d20;;;s19s45;s20s47;s44;s46;d51s52s55s56;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;s45;s46;s46;s47;s48;s48;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-15.9641,0;-12.866,-13.9641,0;-.5,2.5981,0;-3,-1.7321,0;-13.732,-16.4641,0;-12,-13.4641,0;-1.5,4.3301,0;-5,-1.7321,0;-13.732,-18.4641,0;-12,-11.4641,0;-1,5.1962,0;-5.5,-2.5981,0;-14.5981,-18.9641,0;-11.134,-10.9641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-2,6.9282,0;-14.5981,-23.9641,0;-.5,.866,0;-1.5,-.866,0;-12.866,-14.9641,0;-1,3.4641,0;-4,-1.7321,0;-13.732,-17.4641,0;-12,-12.4641,0;-1.5,6.0622,0;-6.5,-2.5981,0;-14.5981,-19.9641,0;-11.134,-9.9641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-14.5981,-22.9641,0;-7.5,-2.5981,0;-14.5981,-20.9641,0;-11.134,-8.9641,0;-11.134,-6.9641,0;-14.5981,-21.9641,0;-11.134,-7.9641,0;-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;-12.433,-16.2141,0;-13.299,-13.7141,0;0,2.5981,0;-2.75,-2.1651,0;-14.1651,-16.2141,0;-11.567,-13.7141,0;-2,4.3301,0;-5.25,-1.299,0;-13.299,-18.7141,0;-12.433,-11.2141,0;-.5,5.1962,0;-5.25,-3.0311,0;-15.0311,-18.7141,0;-10.701,-11.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.0981,-23.9641,0;-15.0981,-23.9641,0;-14.5981,-24.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-14.9641,0;-12.366,-14.9641,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.232,-17.4641,0;-14.232,-17.4641,0;-12.5,-12.4641,0;-11.5,-12.4641,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.0981,-19.9641,0;-15.0981,-19.9641,0;-11.634,-9.9641,0;-10.634,-9.9641,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-15.0981,-22.9641,0;-14.0981,-22.9641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-14.0981,-20.9641,0;-15.0981,-20.9641,0;-11.634,-8.9641,0;-10.634,-8.9641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-15.0981,-21.9641,0;-14.0981,-21.9641,0;-11.634,-7.9641,0;-10.634,-7.9641,0;-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;
DuplicatesChEBI188404_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188404_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188404_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188404_s0_p7.sdf