CompChem-Database: details for selected entry

ChEBI188192_s0 (102548)

FormulaC41H81N2O6P
MW729.07
InChIKeyLOHIJJRFCAEEGY-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds131
Rotat_Bonds40
Unbranched_Chain17
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.09
logP11.3576
PSA114.9
MR216.786
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-407.64615
PM7_Total_Energy_ev-8452.80441
PM7_Electronic_Energy_ev-114526.64346
PM7_Dipole_Debye24.65605
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.921
PM7_LUMO_Energy_ev-1.588
PM7_COSMO_Area_square_ang716.22
PM7_COSMO_Volue_cubic_ang1073.36
PM7_Electron_Affinity_ev1.588
PM7_Ionization_Energy_ev7.921
PM7_Energy_Gap_ev6.333
PM7_Global_Hardness_ev3.1665
PM7_Global_Softness_ev0.31580609505763463
PM7_Chemical_Potential_ev-4.7545
PM7_Electronigativity_ev4.7545
PM7_Back_Donation_Energy_ev-0.791625
PM7_Electrophilicity_ev3.5694410626875097
OPENEYE_Name[(2~{S},3~{R})-3-hydroxy-2-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]octadecyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCCCC/C=C/C/C=CCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O)O
InChI1/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,39-40,44H,6-13,15,17-19,22-38H2,1-5H3,(H-,42,45,46,47)/f/h42H
InChI_3D1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,39-40,44H,6-13,15,17-19,22-38H2,1-5H3,(H-,42,45,46,47)/p+1/b16-14-,21-20-/t39-,40+/m0/s1
AuxInfo1/2/N:6,7,8,9,10,15,16,20,21,17,24,12,26,3,27,1,28,11,29,2,4,30,13,31,18,32,22,33,25,34,23,35,19,36,14,37,38,39,40,41,5,42,43,47,45,44,46,48,49,50/E:(3,4,5)(46,47)/F:m/E:m/CRV:43+1,46-1/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s12;s13;s14;s15s17;s16;s18;s19;s21;s22s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;s37;;s39;s36s40;s5s40;s8s9s10s37;;d5;;s41;s38;s39;s44d46s48s49;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;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;s41;s42;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;2,-5.1962,0;7.8564,18.3923,0;-12.9282,6.3923,0;-11.5622,6.0263,0;-12.5622,7.7583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;1.5,-4.3301,0;6.9904,17.8923,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;1,-3.4641,0;6.1244,17.3923,0;-3.5,4.3301,0;-4.5,6.0622,0;5.2583,16.8923,0;-4,5.1962,0;4.3923,16.3923,0;3.5263,15.8923,0;2.6603,15.3923,0;1.7942,14.8923,0;.9282,14.3923,0;.0622,13.8923,0;-.8038,13.3923,0;-1.6699,12.8923,0;-2.5359,12.3923,0;-3.4019,11.8923,0;-4.268,11.3923,0;-11.1961,7.3923,0;-10.3301,7.8923,0;-6.866,9.8923,0;-6,10.3923,0;-5.134,10.8923,0;-5.5,9.5263,0;-12.0622,6.8923,0;-9.0981,9.7583,0;-7,8.6603,0;-8.0981,8.0263,0;-5.634,11.7583,0;-9.4641,8.3923,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.1064,17.9593,0;7.6064,18.8253,0;8.2894,18.6423,0;-13.1782,6.8253,0;-12.6782,5.9593,0;-13.3612,6.1423,0;-11.9952,5.7763,0;-11.1292,6.2763,0;-11.3122,5.5933,0;-12.1292,8.0083,0;-12.9952,7.5083,0;-12.8122,8.1913,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;6.7404,18.3253,0;7.2404,17.4593,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;5.8744,17.8253,0;6.3744,16.9593,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;5.0083,17.3253,0;5.5083,16.4593,0;-3.567,5.4462,0;-4.433,4.9462,0;4.1423,16.8253,0;4.6423,15.9593,0;3.2763,16.3253,0;3.7763,15.4593,0;2.4103,15.8253,0;2.9103,14.9593,0;1.5442,15.3253,0;2.0442,14.4593,0;.6782,14.8253,0;1.1782,13.9593,0;-.1878,14.3253,0;.3122,13.4593,0;-1.0538,13.8253,0;-.5538,12.9593,0;-1.9199,13.3253,0;-1.4199,12.4593,0;-2.7859,12.8253,0;-2.2859,11.9593,0;-3.6519,12.3253,0;-3.1519,11.4593,0;-4.518,11.8253,0;-4.018,10.9593,0;-11.4461,7.8253,0;-10.9461,6.9593,0;-10.0801,7.4593,0;-10.5801,8.3253,0;-7.116,10.3253,0;-6.616,9.4593,0;-6.25,10.8253,0;-4.884,10.4593,0;-5,9.5263,0;-5.384,12.1913,0;
DuplicatesChEBI188192_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188192_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188192_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188192_s0.sdf