CompChem-Database: details for selected entry

CHEMBL5199922_p0 (2542915)

FormulaC22H25ClN5O2P
MW457.9
InChIKeyPKCVIEAEQWBROQ-SPEPDGBUNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms56
Number_Heavy_Atoms31
Number_Rings4
Number_Bonds59
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP3.75
logP4.9031
PSA89.19
MR131.026
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-9.04251
PM7_Total_Energy_ev-5003.30229
PM7_Electronic_Energy_ev-43874.07733
PM7_Dipole_Debye6.06534
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.073
PM7_LUMO_Energy_ev-0.497
PM7_COSMO_Area_square_ang443.54
PM7_COSMO_Volue_cubic_ang523.06
PM7_Electron_Affinity_ev0.497
PM7_Ionization_Energy_ev8.073
PM7_Energy_Gap_ev7.576
PM7_Global_Hardness_ev3.788
PM7_Global_Softness_ev0.26399155227032733
PM7_Chemical_Potential_ev-4.285
PM7_Electronigativity_ev4.285
PM7_Back_Donation_Energy_ev-0.947
PM7_Electrophilicity_ev2.4236041446673706
OPENEYE_Name5-chloro-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[(2~{R})-6-methoxy-2-methyl-isoindolin-5-yl]pyrimidine-2,4-diamine
SMILESc1ccc(c(c1)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CN(C4)C)Cl)P(=O)(C)C
Canonical_SMILESCOc1cc2CN(Cc2cc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)C
InChI1/C22H25ClN5O2P/c1-28-12-14-9-18(19(30-2)10-15(14)13-28)26-22-24-11-16(23)21(27-22)25-17-7-5-6-8-20(17)31(3,4)29/h5-11H,12-13H2,1-4H3,(H2,24,25,26,27)/f/h25-26H
InChI_3D1S/C22H25ClN5O2P/c1-28-12-14-9-18(19(30-2)10-15(14)13-28)26-22-24-11-16(23)21(27-22)25-17-7-5-6-8-20(17)31(3,4)29/h5-11H,12-13H2,1-4H3,(H2,24,25,26,27)
AuxInfo1/1/N:19,20,21,22,1,2,3,4,5,6,7,17,18,8,9,14,10,11,12,13,15,16,31,23,26,27,24,25,28,29,30/E:(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOPClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;s5;s6d11;d4s10;d7;s14;;s8;s9;;;;;s7d16;d15s16;s17s18s19;s10s15;s11s16;;s12s20;s13s21s22d28;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:-4.3331,1.4747,0;-5.2049,1.9646,0;-3.47,1.9797,0;-5.2137,2.9697,0;.868,.5079,0;.868,-1.5037,0;-.0117,3.0049,0;1.736,0,0;1.736,-1.0071,0;-3.4788,2.9849,0;;0,-1.0058,0;-4.3507,3.485,0;-.8851,3.5024,0;-1.7468,2.995,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.8639,-2.507,0;-5.366,5.2262,0;-4.3748,6.2349,0;-.0001,2,0;-1.7437,1.995,0;3.2858,-.5036,0;-2.6157,3.4899,0;-.8675,.4975,0;-3.366,5.2437,0;-.8653,-1.507,0;-4.366,5.2349,0;-.8922,4.5023,0;-4.3287,.9747,0;-5.6354,1.7102,0;-3.0352,1.7329,0;-5.6496,3.2146,0;.868,1.0079,0;.8677,-2.0037,0;.4191,3.2586,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-5.3703,5.7262,0;-5.866,5.2218,0;-5.3616,4.7262,0;-4.8747,6.2305,0;-3.8748,6.2393,0;-4.3791,6.7349,0;-2.6186,3.9899,0;-1.2998,.2462,0;
DuplicatesCHEMBL5199922_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p0.sdf