CompChem-Database: details for selected entry

ChEBI183176_s0_p7 (98030)

FormulaC45H83NO10P
MW829.13
InChIKeyNGGBVCQLBMQNGN-CHEWYSBENA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms142
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds141
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.71
logP11.5154
PSA183.11
MR237.783
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-685.78995
PM7_Total_Energy_ev-9971.29065
PM7_Electronic_Energy_ev-133525.25957
PM7_Dipole_Debye30.21676
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.2
PM7_LUMO_Energy_ev2.179
PM7_COSMO_Area_square_ang808.59
PM7_COSMO_Volue_cubic_ang1202.45
PM7_Electron_Affinity_ev-2.179
PM7_Ionization_Energy_ev6.2
PM7_Energy_Gap_ev8.379
PM7_Global_Hardness_ev4.1895
PM7_Global_Softness_ev0.23869196801527628
PM7_Chemical_Potential_ev-2.0105
PM7_Electronigativity_ev2.0105
PM7_Back_Donation_Energy_ev-1.047375
PM7_Electrophilicity_ev0.4824096252536102
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-heptadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H83NO10P/h46H/q-1
InChI_3D1S/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b13-11-,19-17-/t41-,42+/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,39,2,40,4,12,18,23,27,38,31,36,35,32,33,28,29,24,25,19,20,13,14,42,43,41,45,44,5,6,7,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32;s34;s36;s37;s38s39;;;;s7s41;s42s43;s44;d5;d6;d7;;s7;;s5s42;s6s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s8;s8;s8;s9;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;s45;s46;s46;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;11.5,2.5981,0;14,-4.2679,0;2,-5.1962,0;13.866,20.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,19.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,18.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,17.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,16.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,15.2321,0;5.5,2.5981,0;13.866,10.2321,0;13.866,14.2321,0;13.866,11.2321,0;13.866,13.2321,0;13.866,12.2321,0;13,-3.2679,0;13,2.7321,0;13,.7321,0;13,-4.2679,0;13,1.7321,0;13,-5.2679,0;14.732,3.7321,0;12,3.4641,0;14.5,-3.4019,0;12,-1.2679,0;14.5,-5.134,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;13,-2.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;14.366,20.2321,0;13.366,20.2321,0;13.866,20.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;13.366,19.2321,0;14.366,19.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,18.2321,0;14.366,18.2321,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,17.2321,0;14.366,17.2321,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,16.2321,0;14.366,16.2321,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,15.2321,0;14.366,15.2321,0;5.5,2.0981,0;5.5,3.0981,0;14.366,10.2321,0;13.366,10.2321,0;13.366,14.2321,0;14.366,14.2321,0;14.366,11.2321,0;13.366,11.2321,0;13.366,13.2321,0;14.366,13.2321,0;14.366,12.2321,0;13.366,12.2321,0;13.5,-3.2679,0;12.5,-3.2679,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;12.5,-4.2679,0;13.5,1.7321,0;12.5,-5.2679,0;13.5,-5.2679,0;13,-5.7679,0;
DuplicatesChEBI183176_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183176_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183176_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183176_s0_p7.sdf