CompChem-Database: details for selected entry

ChEBI188125_s0 (102489)

FormulaC45H89N2O6P
MW785.18
InChIKeyFOULCGVQZYQEQM-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds143
Rotat_Bonds44
Unbranched_Chain23
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.07
logP12.918
PSA114.9
MR236.014
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-434.51194
PM7_Total_Energy_ev-9053.08627
PM7_Electronic_Energy_ev-121845.82746
PM7_Dipole_Debye18.78486
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.686
PM7_LUMO_Energy_ev-0.948
PM7_COSMO_Area_square_ang807.65
PM7_COSMO_Volue_cubic_ang1171.46
PM7_Electron_Affinity_ev0.948
PM7_Ionization_Energy_ev7.686
PM7_Energy_Gap_ev6.738
PM7_Global_Hardness_ev3.369
PM7_Global_Softness_ev0.2968239833778569
PM7_Chemical_Potential_ev-4.317
PM7_Electronigativity_ev4.317
PM7_Back_Donation_Energy_ev-0.84225
PM7_Electrophilicity_ev2.7658784505788065
OPENEYE_Name[(~{E},2~{S},3~{S})-3-hydroxy-2-[[(~{Z})-tetracos-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCC)O)CCCCCCCC
Canonical_SMILESCCCCCCCCCCC/C=C/[C@@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI1/C45H89N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,36,38,43-44,48H,6-18,21-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/f/h46H
InChI_3D1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,36,38,43-44,48H,6-18,21-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b20-19-,38-36+/t43-,44-/m0/s1
AuxInfo1/2/N:6,7,8,9,10,15,16,21,22,27,28,29,33,23,37,17,35,11,1,2,12,18,24,30,34,38,40,31,39,25,36,19,32,13,26,3,20,4,14,41,42,43,45,44,5,46,47,51,49,48,50,52,53,54/E:(3,4,5)(50,51)/F:m/E:m/CRV:47+1,50-1/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s27;s24;s25;s26;s28;s30;s31;s32;s33s35;s34;s36;s38s39;;s41;;s4;s43s44;s5s45;s8s9s10s41;;d5;;s44;s42;s43;s48d50s52s53;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;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s51;/rC:;-.5,-.866,0;-15.134,-4.2321,0;-16,-3.7321,0;-14.5,-.866,0;-4,6.9282,0;-15.134,-15.2321,0;-16,6.2679,0;-15,5.2679,0;-17,5.2679,0;-.5,.866,0;-1.5,-.866,0;-15.134,-5.2321,0;-13.5,-.866,0;-3.5,6.0622,0;-15.134,-14.2321,0;-1,1.7321,0;-2.5,-.866,0;-15.134,-6.2321,0;-12.5,-.866,0;-3,5.1962,0;-15.134,-13.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-15.134,-7.2321,0;-11.5,-.866,0;-2.5,4.3301,0;-15.134,-12.2321,0;-2,3.4641,0;-4.5,-.866,0;-15.134,-8.2321,0;-10.5,-.866,0;-15.134,-11.2321,0;-5.5,-.866,0;-15.134,-9.2321,0;-9.5,-.866,0;-15.134,-10.2321,0;-6.5,-.866,0;-8.5,-.866,0;-7.5,-.866,0;-16,4.2679,0;-16,3.2679,0;-16,-.7321,0;-16,-2.7321,0;-16,-1.7321,0;-15,-1.7321,0;-16,5.2679,0;-17,1.2679,0;-15,0,0;-15,1.2679,0;-17,-2.7321,0;-16,2.2679,0;-16,.2679,0;-16,1.2679,0;.5,0,0;-.25,-1.299,0;-14.701,-3.9821,0;-16.433,-3.9821,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.634,-15.2321,0;-14.634,-15.2321,0;-15.134,-15.7321,0;-16.5,6.2679,0;-15.5,6.2679,0;-16,6.7679,0;-15,5.7679,0;-15,4.7679,0;-14.5,5.2679,0;-17,4.7679,0;-17,5.7679,0;-17.5,5.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-15.634,-5.2321,0;-14.634,-5.2321,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-14.634,-14.2321,0;-15.634,-14.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-15.634,-6.2321,0;-14.634,-6.2321,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-14.634,-13.2321,0;-15.634,-13.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-15.634,-7.2321,0;-14.634,-7.2321,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-14.634,-12.2321,0;-15.634,-12.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-15.634,-8.2321,0;-14.634,-8.2321,0;-10.5,-1.366,0;-10.5,-.366,0;-14.634,-11.2321,0;-15.634,-11.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-15.634,-9.2321,0;-14.634,-9.2321,0;-9.5,-1.366,0;-9.5,-.366,0;-14.634,-10.2321,0;-15.634,-10.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-16.5,4.2679,0;-15.5,4.2679,0;-15.5,3.2679,0;-16.5,3.2679,0;-16.5,-.7321,0;-15.5,-.7321,0;-15.5,-2.7321,0;-16.5,-1.7321,0;-14.75,-2.1651,0;-17.25,-3.1651,0;
DuplicatesChEBI188125_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188125_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188125_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188125_s0.sdf