CompChem-Database: details for selected entry

ChEBI191360_s0 (105188)

FormulaC46H87NO10P
MW845.17
InChIKeyKFQGFVMICAOVBD-IHPKRLDANA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms147
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds146
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.86
logP12.1295
PSA183.11
MR243.064
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-716.18383
PM7_Total_Energy_ev-10149.11422
PM7_Electronic_Energy_ev-137299.81106
PM7_Dipole_Debye9.38723
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.294
PM7_LUMO_Energy_ev2.726
PM7_COSMO_Area_square_ang846.85
PM7_COSMO_Volue_cubic_ang1194.75
PM7_Electron_Affinity_ev-2.726
PM7_Ionization_Energy_ev6.294
PM7_Energy_Gap_ev9.02
PM7_Global_Hardness_ev4.51
PM7_Global_Softness_ev0.22172949002217296
PM7_Chemical_Potential_ev-1.784
PM7_Electronigativity_ev1.784
PM7_Back_Donation_Energy_ev-1.1275
PM7_Electrophilicity_ev0.35284434589800445
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-docosanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,42-43H,3-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/fC46H87NO10P/h47H/q-1
InChI_3D1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,42-43H,3-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p+1/b23-18-/t42-,43+/m1/s1
AuxInfo1/1/N:7,6,13,12,19,18,25,24,29,27,31,21,33,15,35,9,37,2,39,41,40,38,1,36,34,8,32,14,30,20,28,26,22,23,16,17,10,11,43,44,42,46,45,4,5,3,47,51,52,48,50,49,53,54,57,56,55,58/E:(50,51)(52,53)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;;;s3s42;s43s44;s45;s3;;d3;d4;d5;;s4s43;s5s46;s42;s44;s49d53s56s57;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;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;s46;s47;s47;s47;/rC:;-.5,-.866,0;-11.1962,5.6603,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;13.3205,16.1961,0;-.5,.866,0;-1.5,-.866,0;-2.9019,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;12.8205,17.0622,0;-1,1.7321,0;-2.5,-.866,0;-2.0359,10.7942,0;-3,5.1962,0;-6.5,-.866,0;12.3205,17.9282,0;-1.5,2.5981,0;-3.5,-.866,0;-1.1699,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;11.8205,18.7942,0;-2,3.4641,0;-4.5,-.866,0;-.3038,11.7942,0;10.9545,18.2942,0;.5622,12.2942,0;10.0885,17.7942,0;1.4282,12.7942,0;9.2224,17.2942,0;2.2942,13.2942,0;8.3564,16.7942,0;3.1603,13.7942,0;7.4904,16.2942,0;4.0263,14.2942,0;6.6244,15.7942,0;4.8923,14.7942,0;5.7583,15.2942,0;-9.8301,5.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-10.6962,4.7942,0;-5.5,7.7942,0;-11.5622,4.2942,0;-12.1962,5.6603,0;-7.5981,5.4282,0;-10.6962,6.5263,0;-4.634,10.2942,0;-3.5,7.7942,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-8.9641,5.7942,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;13.7535,16.4461,0;12.8875,15.9461,0;13.5705,15.7631,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;12.3875,16.8122,0;13.2535,17.3122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;11.8875,17.6782,0;12.7535,18.1782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;12.2535,19.0442,0;11.5705,19.2272,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-.5538,12.2272,0;-.0538,11.3612,0;11.2045,17.8612,0;10.7045,18.7272,0;.3122,12.7272,0;.8122,11.8612,0;10.3385,17.3612,0;9.8385,18.2272,0;1.1782,13.2272,0;1.6782,12.3612,0;9.4724,16.8612,0;8.9724,17.7272,0;2.0442,13.7272,0;2.5442,12.8612,0;8.6064,16.3612,0;8.1064,17.2272,0;2.9103,14.2272,0;3.4103,13.3612,0;7.7404,15.8612,0;7.2404,16.7272,0;3.7763,14.7272,0;4.2763,13.8612,0;6.8744,15.3612,0;6.3744,16.2272,0;4.6423,15.2272,0;5.1423,14.3612,0;6.0083,14.8612,0;5.5083,15.7272,0;-10.0801,5.7272,0;-9.5801,4.8612,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-10.4462,4.3612,0;-5.75,8.2272,0;-11.3122,3.8612,0;-11.8122,4.7272,0;-11.9952,4.0442,0;
DuplicatesChEBI191360_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191360_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191360_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191360_s0.sdf