CompChem-Database: details for selected entry

CHEMBL5199955 (2542950)

FormulaC19H17BrN2O3
MW401.26
InChIKeyASCWOBQFXJWESY-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms25
Number_Rings3
Number_Bonds44
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP4.31
logP4.5989
PSA53.47
MR100.08
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-13.61261
PM7_Total_Energy_ev-4041.71863
PM7_Electronic_Energy_ev-31566.38539
PM7_Dipole_Debye3.02753
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.206
PM7_LUMO_Energy_ev-1.009
PM7_COSMO_Area_square_ang353.46
PM7_COSMO_Volue_cubic_ang421.49
PM7_Electron_Affinity_ev1.009
PM7_Ionization_Energy_ev9.206
PM7_Energy_Gap_ev8.197
PM7_Global_Hardness_ev4.0985
PM7_Global_Softness_ev0.2439917042820544
PM7_Chemical_Potential_ev-5.1075
PM7_Electronigativity_ev5.1075
PM7_Back_Donation_Energy_ev-1.024625
PM7_Electrophilicity_ev3.182451659143589
OPENEYE_Name5-(4-bromophenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESc1cc(ccc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)Br
Canonical_SMILESCOc1cc(cc(c1OC)OC)c1ncncc1c1ccc(cc1)Br
InChI1/C19H17BrN2O3/c1-23-16-8-13(9-17(24-2)19(16)25-3)18-15(10-21-11-22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3
InChI_3D1S/C19H17BrN2O3/c1-23-16-8-13(9-17(24-2)19(16)25-3)18-15(10-21-11-22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3
AuxInfo1/0/N:17,18,19,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,14,25,20,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(16,17)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s5;d6;d12s13;s3d4;s10s11;;;;s7d8;s8d16;s12s17;s13s18;s14s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;1.7349,-1.9951,0;-.0001,-1.9951,0;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;.8674,-1.4976,0;;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-3.508,0;-3.254,-1.8847,0;.8674,-.4976,0;3.4669,-2.9952,0;-.8706,-4.4977,0;1.7334,-5.008,0;.8674,1.5126,0;1.7348,0,0;2.6024,-3.4977,0;-.8676,-3.4977,0;.8674,-4.508,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-.4337,1.2538,0;2.1685,1.2538,0;3.2157,-2.5629,0;3.7182,-3.4275,0;3.8992,-2.7439,0;-.3706,-4.4992,0;-1.3705,-4.4963,0;-.872,-4.9977,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;
DuplicatesCHEMBL5199955
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.sdf