CompChem-Database: details for selected entry

ChEBI185529_s0 (100153)

FormulaC44H88NO7P
MW774.16
InChIKeyHGGMAPXNHACWRM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds141
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP14.73
logP13.4012
PSA101.1
MR229.888
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-487.22353
PM7_Total_Energy_ev-9026.22488
PM7_Electronic_Energy_ev-108309.81444
PM7_Dipole_Debye18.51576
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.258
PM7_LUMO_Energy_ev-0.836
PM7_COSMO_Area_square_ang867.91
PM7_COSMO_Volue_cubic_ang1121.13
PM7_Electron_Affinity_ev0.836
PM7_Ionization_Energy_ev8.258
PM7_Energy_Gap_ev7.422
PM7_Global_Hardness_ev3.711
PM7_Global_Softness_ev0.2694691457828079
PM7_Chemical_Potential_ev-4.547
PM7_Electronigativity_ev4.547
PM7_Back_Donation_Energy_ev-0.92775
PM7_Electrophilicity_ev2.785665454055511
OPENEYE_Name[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-icosanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)CO/C=CCCCCCCCCCCCCCC
InChI1/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h36,39,43H,6-35,37-38,40-42H2,1-5H3
InChI_3D1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h36,39,43H,6-35,37-38,40-42H2,1-5H3/p+1/b39-36-/t43-/m1/s1
AuxInfo1/0/N:5,4,6,7,8,12,11,16,15,20,19,24,23,28,27,32,31,35,33,37,29,39,38,36,34,25,30,21,26,17,22,13,18,9,14,1,10,40,2,41,42,43,44,3,45,47,46,48,49,51,52,50,53/E:(3,4,5)(47,48)/CRV:45+1,47-1/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s32;s34;s35;s36;s37s38;;s40;;;s42s43;s6s7s8s40;;d3;;s2s42;s3s44;s41;s43;s46d48s51s52;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;/rC:;-.5,-.866,0;1.134,-3.2321,0;-7,12.1244,0;1.134,-22.2321,0;10,-1.7321,0;9,-2.7321,0;9,-.7321,0;-.5,.866,0;1.134,-4.2321,0;-6.5,11.2583,0;1.134,-21.2321,0;-1,1.7321,0;1.134,-5.2321,0;-6,10.3923,0;1.134,-20.2321,0;-1.5,2.5981,0;1.134,-6.2321,0;-5.5,9.5263,0;1.134,-19.2321,0;-2,3.4641,0;1.134,-7.2321,0;-5,8.6603,0;1.134,-18.2321,0;-2.5,4.3301,0;1.134,-8.2321,0;-4.5,7.7942,0;1.134,-17.2321,0;-3,5.1962,0;1.134,-9.2321,0;-4,6.9282,0;1.134,-16.2321,0;-3.5,6.0622,0;1.134,-10.2321,0;1.134,-15.2321,0;1.134,-11.2321,0;1.134,-14.2321,0;1.134,-12.2321,0;1.134,-13.2321,0;8,-1.7321,0;7,-1.7321,0;1,-1.7321,0;3,-1.7321,0;2,-1.7321,0;9,-1.7321,0;5,-2.7321,0;.2679,-2.7321,0;5,-.7321,0;0,-1.7321,0;2,-2.7321,0;6,-1.7321,0;4,-1.7321,0;5,-1.7321,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;.634,-22.2321,0;1.634,-22.2321,0;1.134,-22.7321,0;10,-1.2321,0;10,-2.2321,0;10.5,-1.7321,0;9.5,-2.7321,0;8.5,-2.7321,0;9,-3.2321,0;8.5,-.7321,0;9.5,-.7321,0;9,-.2321,0;-.933,.616,0;-.067,1.116,0;.634,-4.2321,0;1.634,-4.2321,0;-6.067,11.5083,0;-6.933,11.0083,0;1.634,-21.2321,0;.634,-21.2321,0;-1.433,1.4821,0;-.567,1.9821,0;.634,-5.2321,0;1.634,-5.2321,0;-5.567,10.6423,0;-6.433,10.1423,0;1.634,-20.2321,0;.634,-20.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;.634,-6.2321,0;1.634,-6.2321,0;-5.067,9.7763,0;-5.933,9.2763,0;1.634,-19.2321,0;.634,-19.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;.634,-7.2321,0;1.634,-7.2321,0;-4.567,8.9103,0;-5.433,8.4103,0;1.634,-18.2321,0;.634,-18.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;.634,-8.2321,0;1.634,-8.2321,0;-4.067,8.0442,0;-4.933,7.5442,0;1.634,-17.2321,0;.634,-17.2321,0;-3.433,4.9462,0;-2.567,5.4462,0;.634,-9.2321,0;1.634,-9.2321,0;-3.567,7.1782,0;-4.433,6.6782,0;1.634,-16.2321,0;.634,-16.2321,0;-3.933,5.8122,0;-3.067,6.3122,0;.634,-10.2321,0;1.634,-10.2321,0;1.634,-15.2321,0;.634,-15.2321,0;.634,-11.2321,0;1.634,-11.2321,0;1.634,-14.2321,0;.634,-14.2321,0;.634,-12.2321,0;1.634,-12.2321,0;1.634,-13.2321,0;.634,-13.2321,0;8,-1.2321,0;8,-2.2321,0;7,-1.2321,0;7,-2.2321,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;2,-1.2321,0;
DuplicatesChEBI185529_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185529_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185529_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185529_s0.sdf