CompChem-Database: details for selected entry

ChEBI183629_s0_p7 (98432)

FormulaC43H79NO9P
MW785.07
InChIKeyQPGZOKDJJCDLTE-KYNXPVKONA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms135
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds134
Rotat_Bonds44
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.72
logP11.3322
PSA166.04
MR227.495
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-613.92034
PM7_Total_Energy_ev-9374.85707
PM7_Electronic_Energy_ev-130189.21015
PM7_Dipole_Debye24.69601
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.09
PM7_LUMO_Energy_ev2.222
PM7_COSMO_Area_square_ang690.08
PM7_COSMO_Volue_cubic_ang1136.48
PM7_Electron_Affinity_ev-2.222
PM7_Ionization_Energy_ev6.09
PM7_Energy_Gap_ev8.312
PM7_Global_Hardness_ev4.156
PM7_Global_Softness_ev0.24061597690086622
PM7_Chemical_Potential_ev-1.934
PM7_Electronigativity_ev1.934
PM7_Back_Donation_Energy_ev-1.039
PM7_Electrophilicity_ev0.4499947064485082
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-[(~{Z})-icos-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C43H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,34,36,40-41H,3-9,11,13-15,17,19-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC43H79NO9P/h44H/q-1
InChI_3D1S/C43H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,34,36,40-41H,3-9,11,13-15,17,19-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/p+1/b12-10-,18-16-,36-34-/t40-,41+/m1/s1
AuxInfo1/1/N:10,9,17,16,22,18,26,12,29,3,31,1,33,11,35,2,37,4,38,36,34,32,13,30,19,28,23,24,27,20,25,14,21,5,15,6,40,41,39,43,42,7,8,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s7;s9;s10;s12s16;s13;s14;s15;s17;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;s8s39;s40s41;s42;d7;d8;;s8;;s6s40;s7s43;s39;s41;d47s49s52s53;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s43;s44;s44;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,5.2321,0;9.866,4.2321,0;7.5,2.5981,0;10,-4.2679,0;1.5,-4.3301,0;25.4545,14.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.7321,5.7321,0;6.5,2.5981,0;1,-3.4641,0;24.5885,13.7321,0;.5,-2.5981,0;1.5,2.5981,0;11.5981,6.2321,0;5.5,2.5981,0;23.7224,13.2321,0;2.5,2.5981,0;12.4641,6.7321,0;4.5,2.5981,0;22.8564,12.7321,0;3.5,2.5981,0;13.3301,7.2321,0;21.9904,12.2321,0;14.1962,7.7321,0;21.1243,11.7321,0;15.0622,8.2321,0;20.2583,11.2321,0;15.9282,8.7321,0;19.3923,10.7321,0;16.7942,9.2321,0;18.5263,10.2321,0;17.6602,9.7321,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,-4.2679,0;9,1.7321,0;9,-5.2679,0;8,3.4641,0;10.5,-3.4019,0;8,-1.2679,0;10.5,-5.134,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9.433,5.4821,0;10.299,3.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;25.7045,13.799,0;25.2045,14.6651,0;25.8875,14.4821,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.9821,5.299,0;10.4821,6.1651,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;24.3385,14.1651,0;24.8385,13.299,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;11.8481,5.799,0;11.3481,6.6651,0;5.5,3.0981,0;5.5,2.0981,0;23.4724,13.6651,0;23.9724,12.799,0;2.5,2.0981,0;2.5,3.0981,0;12.7141,6.299,0;12.2141,7.1651,0;4.5,3.0981,0;4.5,2.0981,0;22.6064,13.1651,0;23.1064,12.299,0;3.5,2.0981,0;3.5,3.0981,0;13.5801,6.799,0;13.0801,7.6651,0;21.7404,12.6651,0;22.2404,11.799,0;14.4462,7.299,0;13.9462,8.1651,0;20.8743,12.1651,0;21.3743,11.299,0;15.3122,7.799,0;14.8122,8.6651,0;20.0083,11.6651,0;20.5083,10.799,0;16.1782,8.299,0;15.6782,9.1651,0;19.1423,11.1651,0;19.6423,10.299,0;17.0442,8.799,0;16.5442,9.6651,0;18.2763,10.6651,0;18.7763,9.799,0;17.9102,9.299,0;17.4102,10.1651,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;8.5,-4.2679,0;9.5,1.7321,0;8.5,-5.2679,0;9.5,-5.2679,0;9,-5.7679,0;
DuplicatesChEBI183629_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183629_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183629_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183629_s0_p7.sdf