CompChem-Database: details for selected entry

CHEMBL5199612 (2542596)

FormulaC16H13N5
MW275.31
InChIKeyHAMRINUEXJMHAJ-PKSOQXRJNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms34
Number_Heavy_Atoms21
Number_Rings4
Number_Bonds37
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor3
HB_Acceptor2
OpenEye_HB_Donors4
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.66
logP4.0911
PSA79.62
MR85.3428
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol116.76169
PM7_Total_Energy_ev-3070.40281
PM7_Electronic_Energy_ev-21398.34988
PM7_Dipole_Debye4.23554
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.955
PM7_LUMO_Energy_ev-1.124
PM7_COSMO_Area_square_ang296.23
PM7_COSMO_Volue_cubic_ang318.32
PM7_Electron_Affinity_ev1.124
PM7_Ionization_Energy_ev7.955
PM7_Energy_Gap_ev6.831
PM7_Global_Hardness_ev3.4155
PM7_Global_Softness_ev0.2927829014785536
PM7_Chemical_Potential_ev-4.5395
PM7_Electronigativity_ev4.5395
PM7_Back_Donation_Energy_ev-0.853875
PM7_Electrophilicity_ev3.0166974454691844
OPENEYE_Name~{N}4-(1~{H}-indol-6-yl)quinazoline-4,6-diamine
SMILESc1cc(cc2c1cc[nH]2)Nc3c4cc(ccc4ncn3)N
Canonical_SMILESNc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)[nH]cc2
InChI1/C16H13N5/c17-11-2-4-14-13(7-11)16(20-9-19-14)21-12-3-1-10-5-6-18-15(10)8-12/h1-9,18H,17H2,(H,19,20,21)/f/h21H
InChI_3D1S/C16H13N5/c17-11-2-4-14-13(7-11)16(20-9-19-14)21-12-3-1-10-5-6-18-15(10)8-12/h1-9,18H,17H2,(H,19,20,21)
AuxInfo1/1/N:1,4,3,2,5,8,6,7,9,10,14,15,11,12,13,16,20,19,17,18,21/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;d2;;;;d5;;s1s5;s6;s2d11;s7d10;s4d6;s3d7;s11;d9s12;s9d16;s8s13;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s21;/rC:5.2059,-1.9939,0;.8679,1.5135,0;4.3393,-1.4936,0;0,1.0056,0;5.9631,-3.6655,0;.8679,-.4977,0;3.4667,-3.0047,0;5.5561,-4.5868,0;3.4735,1.0079,0;5.2127,-2.9939,0;1.7371,0,0;1.7358,1.0056,0;4.342,-3.4999,0;;3.4697,-1.999,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4748,.0023,0;4.5543,-4.4843,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.638,-1.7424,0;.8679,2.0135,0;4.3386,-.9936,0;-.4337,1.2543,0;6.4519,-3.5602,0;.8677,-.9977,0;3.0344,-3.2559,0;5.8073,-5.0191,0;3.9064,1.258,0;4.2208,-4.8568,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
DuplicatesCHEMBL5199612
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.sdf