CompChem-Database: details for selected entry

CHEMBL100262 (286)

FormulaC23H20F2N4O3
MW438.44
InChIKeyDXAYCJYCAHGALN-LBOYIXSDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms52
Number_Heavy_Atoms32
Number_Rings5
Number_Bonds56
Rotat_Bonds6
Unbranched_Chain1
Chiral_Centers4
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP2.79
logP3.8322
PSA92.43
MR114.208
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-106.8336
PM7_Total_Energy_ev-5655.76432
PM7_Electronic_Energy_ev-46012.62664
PM7_Dipole_Debye8.17284
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.457
PM7_LUMO_Energy_ev-0.731
PM7_COSMO_Area_square_ang414.93
PM7_COSMO_Volue_cubic_ang487.51
PM7_Electron_Affinity_ev0.731
PM7_Ionization_Energy_ev8.457
PM7_Energy_Gap_ev7.726
PM7_Global_Hardness_ev3.863
PM7_Global_Softness_ev0.2588661661920787
PM7_Chemical_Potential_ev-4.594
PM7_Electronigativity_ev4.594
PM7_Back_Donation_Energy_ev-0.96575
PM7_Electrophilicity_ev2.7316639917162826
OPENEYE_Name(2~{R},3~{R},4~{S},5~{R})-2-[4-(4-fluoroanilino)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl-tetrahydrofuran-3,4-diol
SMILESc1cc(ccc1c2cn(c3c2c(ncn3)Nc4ccc(cc4)F)C5C(C(C(O5)C)O)O)F
Canonical_SMILESFc1ccc(cc1)Nc1ncnc2c1c(cn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C)c1ccc(cc1)F
InChI1/C23H20F2N4O3/c1-12-19(30)20(31)23(32-12)29-10-17(13-2-4-14(24)5-3-13)18-21(26-11-27-22(18)29)28-16-8-6-15(25)7-9-16/h2-12,19-20,23,30-31H,1H3,(H,26,27,28)/f/h28H
InChI_3D1S/C23H20F2N4O3/c1-12-19(30)20(31)23(32-12)29-10-17(13-2-4-14(24)5-3-13)18-21(26-11-27-22(18)29)28-16-8-6-15(25)7-9-16/h2-12,19-20,23,30-31H,1H3,(H,26,27,28)/t12-,19-,20-,23-/m1/s1
AuxInfo1/1/N:23,1,2,5,6,7,8,3,4,9,10,21,12,15,16,14,13,11,19,20,18,17,22,31,32,25,24,27,26,29,30,28/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9s11s12;s3d4;s5d6;s7d8;d11;s11;;s19;s19;s20;s21;d10s17;s10d18;s9s17s22;s14s18;s21s22;s19;s20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s23;s23;s23;s27;s29;s30;/rC:-.1304,2.4056,0;1.5196,1.8694,0;-2.6889,2.6969,0;-3.5564,1.1944,0;.1802,3.3616,0;1.8303,2.8254,0;-3.5595,3.1995,0;-4.427,1.697,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;-2.6918,1.6969,0;1.1622,3.5763,0;-4.4329,2.7021,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.3943,-3.7857,0;.415,-3.5764,0;1.893,-2.919,0;.309,-2.5805,0;3.3083,-3.9484,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.227,-2.1725,0;.8532,-5.45,0;-1.335,-3.5773,0;1.4712,4.5274,0;-5.2989,3.2021,0;-.6194,2.3009,0;1.8536,1.4973,0;-2.2555,2.9463,0;-3.5557,.6944,0;-.1554,3.7322,0;2.3197,2.9279,0;-3.558,3.6995,0;-4.8592,1.4457,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.8512,-3.9888,0;.3625,-4.0737,0;2.2285,-2.5483,0;-.18,-2.6847,0;3.0142,-4.3527,0;3.6024,-3.544,0;3.7126,-4.2425,0;-1.3928,1.4469,0;1.1876,-5.8216,0;-1.5848,-4.0104,0;
DuplicatesCHEMBL100262
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100262.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100262.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100262.sdf