CompChem-Database: details for selected entry

ChEBI191361_s0_p7 (105190)

FormulaC49H86NO8P
MW848.19
InChIKeyJWOCZZMDIHXGFP-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds145
Rotat_Bonds46
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.91
logP13.1167
PSA145.81
MR253.343
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.85169
PM7_Total_Energy_ev-9906.81991
PM7_Electronic_Energy_ev-143368.57073
PM7_Dipole_Debye10.90164
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.045
PM7_LUMO_Energy_ev0.701
PM7_COSMO_Area_square_ang760.35
PM7_COSMO_Volue_cubic_ang1233.82
PM7_Electron_Affinity_ev-0.701
PM7_Ionization_Energy_ev9.045
PM7_Energy_Gap_ev9.746
PM7_Global_Hardness_ev4.873
PM7_Global_Softness_ev0.20521239482864764
PM7_Chemical_Potential_ev-4.172
PM7_Electronigativity_ev4.172
PM7_Back_Donation_Energy_ev-1.21825
PM7_Electrophilicity_ev1.785920788015596
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-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,47H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-46,50H2,1-2H3,(H,53,54)/f/h50H
InChI_3D1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,47H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-46,50H2,1-2H3,(H,53,54)/p+1/b8-6-,14-12-,19-17-,20-18-,29-27-,35-33-/t47-/m1/s1
AuxInfo1/1/N:16,15,27,21,32,9,36,7,37,19,33,5,29,3,23,17,11,1,12,2,24,30,34,38,18,40,4,42,6,44,20,43,8,41,10,39,22,35,28,31,25,26,45,46,47,48,49,13,14,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s25;s23;s24;s26;s27;s29;s30;s31;s32;s33s36;s34;s35;s38;s39;s40;s41;s42s43;;s45;;;s47s48;s45;d13;d14;;;s13s47;s14s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s50;s50;s50;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-12,-19.4641,0;-11.134,-18.9641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-2,6.9282,0;-12,-27.4641,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-12,-20.4641,0;-11.134,-17.9641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-12,-26.4641,0;-7.5,-2.5981,0;-12,-21.4641,0;-11.134,-16.9641,0;-11.134,-6.9641,0;-12,-25.4641,0;-12,-22.4641,0;-11.134,-15.9641,0;-11.134,-7.9641,0;-12,-24.4641,0;-12,-23.4641,0;-11.134,-14.9641,0;-11.134,-8.9641,0;-11.134,-13.9641,0;-11.134,-9.9641,0;-11.134,-12.9641,0;-11.134,-10.9641,0;-11.134,-11.9641,0;-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;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-12.433,-19.2141,0;-10.701,-19.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-27.4641,0;-12.5,-27.4641,0;-12,-27.9641,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.5,-20.4641,0;-12.5,-20.4641,0;-11.634,-17.9641,0;-10.634,-17.9641,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-12.5,-26.4641,0;-11.5,-26.4641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,-21.4641,0;-12.5,-21.4641,0;-11.634,-16.9641,0;-10.634,-16.9641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-12.5,-25.4641,0;-11.5,-25.4641,0;-11.5,-22.4641,0;-12.5,-22.4641,0;-11.634,-15.9641,0;-10.634,-15.9641,0;-10.634,-7.9641,0;-11.634,-7.9641,0;-12.5,-24.4641,0;-11.5,-24.4641,0;-11.5,-23.4641,0;-12.5,-23.4641,0;-11.634,-14.9641,0;-10.634,-14.9641,0;-10.634,-8.9641,0;-11.634,-8.9641,0;-11.634,-13.9641,0;-10.634,-13.9641,0;-10.634,-9.9641,0;-11.634,-9.9641,0;-11.634,-12.9641,0;-10.634,-12.9641,0;-10.634,-10.9641,0;-11.634,-10.9641,0;-11.634,-11.9641,0;-10.634,-11.9641,0;-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;
DuplicatesChEBI191361_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191361_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191361_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191361_s0_p7.sdf