CompChem-Database: details for selected entry

CHEMBL100239 (259)

FormulaC14H12N4S
MW268.34
InChIKeyBUFDQCGCADQQQY-CLRGVMNRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms31
Number_Heavy_Atoms19
Number_Rings3
Number_Bonds33
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors4
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.62
logP4.1078
PSA103.12
MR78.9118
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol88.31006
PM7_Total_Energy_ev-2802.55606
PM7_Electronic_Energy_ev-19093.50836
PM7_Dipole_Debye1.72301
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.552
PM7_LUMO_Energy_ev-1.039
PM7_COSMO_Area_square_ang274.61
PM7_COSMO_Volue_cubic_ang303.37
PM7_Electron_Affinity_ev1.039
PM7_Ionization_Energy_ev8.552
PM7_Energy_Gap_ev7.513
PM7_Global_Hardness_ev3.7565
PM7_Global_Softness_ev0.2662052442433116
PM7_Chemical_Potential_ev-4.7955
PM7_Electronigativity_ev4.7955
PM7_Back_Donation_Energy_ev-0.939125
PM7_Electrophilicity_ev3.060937075735392
OPENEYE_Name5-phenylsulfanylquinazoline-2,4-diamine
SMILESc1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N
Canonical_SMILESNc1nc(N)c2c(n1)cccc2Sc1ccccc1
InChI1/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)/f/h15-16H2
InChI_3D1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
AuxInfo1/1/N:1,2,3,4,6,7,5,8,11,10,12,9,13,14,17,18,15,16,19/E:(2,3)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s9;;s10d14;d13s14;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;/rC:-2.3896,-3.3768,0;-2.3922,-2.3768,0;-1.5252,-3.8797,0;0,1.0056,0;.8679,1.5135,0;-1.5215,-1.8745,0;-.6545,-3.3773,0;;1.7371,0,0;1.7358,1.0056,0;-.6482,-2.3722,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-2.8227,-3.6267,0;-2.8255,-2.1273,0;-1.5261,-4.3797,0;-.4337,1.2543,0;.8679,2.0135,0;-1.5228,-1.3745,0;-.2223,-3.6288,0;-.4326,-.2506,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;
DuplicatesCHEMBL100239
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.sdf