CompChem-Database: details for selected entry

ChEBI187459_s0_p0 (101882)

FormulaC43H86NO7P
MW760.13
InChIKeyINIDTPCUHFMQHT-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds137
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP15.35
logP14.1342
PSA127.12
MR225.414
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-525.63251
PM7_Total_Energy_ev-8877.90248
PM7_Electronic_Energy_ev-116428.82544
PM7_Dipole_Debye2.6741
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.226
PM7_LUMO_Energy_ev-0.292
PM7_COSMO_Area_square_ang799.97
PM7_COSMO_Volue_cubic_ang1123.79
PM7_Electron_Affinity_ev0.292
PM7_Ionization_Energy_ev9.226
PM7_Energy_Gap_ev8.934
PM7_Global_Hardness_ev4.467
PM7_Global_Softness_ev0.2238638907544213
PM7_Chemical_Potential_ev-4.759
PM7_Electronigativity_ev4.759
PM7_Back_Donation_Energy_ev-1.11675
PM7_Electrophilicity_ev2.5350437653906424
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] docosanoate
SMILESC(=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)CO/C=CCCCCCCCCCCCCCC
InChI1/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35-/t42-/m1/s1
AuxInfo1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,26,36,38,37,35,33,31,22,27,18,23,14,19,10,15,6,11,1,7,39,2,40,41,42,43,3,44,45,46,47,48,50,51,49,52/E:(46,47)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,26,36,38,37,35,33,31,22,27,18,23,14,19,10,15,6,11,1,7,39,2,40,41,42,43,3,44,45,47,46,48,50,51,49,52/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d3;;;s2s41;s3s43;s40;s42;d46s47s50s51;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;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;s44;s44;s47;/rC:;-.5,-.866,0;1.134,-3.2321,0;-7,12.1244,0;1.134,-24.2321,0;-.5,.866,0;1.134,-4.2321,0;-6.5,11.2583,0;1.134,-23.2321,0;-1,1.7321,0;1.134,-5.2321,0;-6,10.3923,0;1.134,-22.2321,0;-1.5,2.5981,0;1.134,-6.2321,0;-5.5,9.5263,0;1.134,-21.2321,0;-2,3.4641,0;1.134,-7.2321,0;-5,8.6603,0;1.134,-20.2321,0;-2.5,4.3301,0;1.134,-8.2321,0;-4.5,7.7942,0;1.134,-19.2321,0;-3,5.1962,0;1.134,-9.2321,0;-4,6.9282,0;1.134,-18.2321,0;-3.5,6.0622,0;1.134,-10.2321,0;1.134,-17.2321,0;1.134,-11.2321,0;1.134,-16.2321,0;1.134,-12.2321,0;1.134,-15.2321,0;1.134,-13.2321,0;1.134,-14.2321,0;5,-4.7321,0;5,-3.7321,0;1,-1.7321,0;3,-1.7321,0;2,-1.7321,0;5,-5.7321,0;.2679,-2.7321,0;6,-1.7321,0;5,-.7321,0;0,-1.7321,0;2,-2.7321,0;5,-2.7321,0;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,-24.2321,0;1.634,-24.2321,0;1.134,-24.7321,0;-.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,-23.2321,0;.634,-23.2321,0;-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,-22.2321,0;.634,-22.2321,0;-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,-21.2321,0;.634,-21.2321,0;-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,-20.2321,0;.634,-20.2321,0;-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,-19.2321,0;.634,-19.2321,0;-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,-18.2321,0;.634,-18.2321,0;-3.933,5.8122,0;-3.067,6.3122,0;.634,-10.2321,0;1.634,-10.2321,0;1.634,-17.2321,0;.634,-17.2321,0;.634,-11.2321,0;1.634,-11.2321,0;1.634,-16.2321,0;.634,-16.2321,0;.634,-12.2321,0;1.634,-12.2321,0;1.634,-15.2321,0;.634,-15.2321,0;.634,-13.2321,0;1.634,-13.2321,0;1.634,-14.2321,0;.634,-14.2321,0;4.5,-4.7321,0;5.5,-4.7321,0;5.5,-3.7321,0;4.5,-3.7321,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;2,-1.2321,0;4.567,-5.9821,0;5.433,-5.9821,0;5.433,-.4821,0;
DuplicatesChEBI187459_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p0.sdf