CompChem-Database: details for selected entry

ChEBI179036_s0_p0 (95087)

FormulaC42H80NO8P
MW758.07
InChIKeyRQTQHKBDEPCSDD-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds131
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.14
logP12.6991
PSA144.19
MR220.333
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-542.94376
PM7_Total_Energy_ev-8968.75867
PM7_Electronic_Energy_ev-125138.95929
PM7_Dipole_Debye4.65522
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.492
PM7_LUMO_Energy_ev-0.336
PM7_COSMO_Area_square_ang675.39
PM7_COSMO_Volue_cubic_ang1112.85
PM7_Electron_Affinity_ev0.336
PM7_Ionization_Energy_ev9.492
PM7_Energy_Gap_ev9.156
PM7_Global_Hardness_ev4.578
PM7_Global_Softness_ev0.218435998252512
PM7_Chemical_Potential_ev-4.914
PM7_Electronigativity_ev4.914
PM7_Back_Donation_Energy_ev-1.1445
PM7_Electrophilicity_ev2.637330275229358
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-ethyl] icosanoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,40H,3-9,11,13-15,17,19-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,40H,3-9,11,13-15,17,19-39,43H2,1-2H3,(H,46,47)/b12-10-,18-16-/t40-/m1/s1
AuxInfo1/1/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,37,36,34,11,32,17,30,21,28,25,26,22,23,18,19,12,13,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,37,36,34,11,32,17,30,21,28,25,26,22,23,18,19,12,13,38,39,40,41,42,5,6,43,44,45,47,46,48,50,51,49,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d5;d6;;;s5s40;s6s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;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;s43;s43;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;9.134,.2321,0;1.5,-4.3301,0;9.134,-18.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;9.134,-.7679,0;1,-3.4641,0;9.134,-17.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;9.134,-1.7679,0;9.134,-16.7679,0;2.5,2.5981,0;4.5,2.5981,0;9.134,-2.7679,0;9.134,-15.7679,0;3.5,2.5981,0;9.134,-3.7679,0;9.134,-14.7679,0;9.134,-4.7679,0;9.134,-13.7679,0;9.134,-5.7679,0;9.134,-12.7679,0;9.134,-6.7679,0;9.134,-11.7679,0;9.134,-7.7679,0;9.134,-10.7679,0;9.134,-8.7679,0;9.134,-9.7679,0;13,-1.2679,0;13,-.2679,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;13,-2.2679,0;8,3.4641,0;8.268,.7321,0;14,1.7321,0;13,2.7321,0;8,1.7321,0;10,.7321,0;13,.7321,0;12,1.7321,0;13,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;8.634,-18.7679,0;9.634,-18.7679,0;9.134,-19.2679,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;1.433,-3.2141,0;.567,-3.7141,0;9.634,-17.7679,0;8.634,-17.7679,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;9.634,-16.7679,0;8.634,-16.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;9.634,-15.7679,0;8.634,-15.7679,0;3.5,2.0981,0;3.5,3.0981,0;8.634,-3.7679,0;9.634,-3.7679,0;9.634,-14.7679,0;8.634,-14.7679,0;8.634,-4.7679,0;9.634,-4.7679,0;9.634,-13.7679,0;8.634,-13.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9.634,-12.7679,0;8.634,-12.7679,0;8.634,-6.7679,0;9.634,-6.7679,0;9.634,-11.7679,0;8.634,-11.7679,0;8.634,-7.7679,0;9.634,-7.7679,0;9.634,-10.7679,0;8.634,-10.7679,0;8.634,-8.7679,0;9.634,-8.7679,0;9.634,-9.7679,0;8.634,-9.7679,0;12.5,-1.2679,0;13.5,-1.2679,0;13.5,-.2679,0;12.5,-.2679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;12.567,-2.5179,0;13.433,-2.5179,0;13.433,2.9821,0;
DuplicatesChEBI179036_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179036_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179036_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179036_s0_p0.sdf