CHEMBL5199840 (2542835) |
Formula | C13H11N3O |
MW | 225.25 |
InChIKey | ZNXYQBMXCGAFAR-YGPBECBDNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 28 |
Number_Heavy_Atoms | 17 |
Number_Rings | 3 |
Number_Bonds | 30 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.79 |
logP | 3.3616 |
PSA | 64.94 |
MR | 66.6104 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 54.3686 |
PM7_Total_Energy_ev | -2597.57535 |
PM7_Electronic_Energy_ev | -16467.37164 |
PM7_Dipole_Debye | 1.87224 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.539 |
PM7_LUMO_Energy_ev | -1.226 |
PM7_COSMO_Area_square_ang | 248.43 |
PM7_COSMO_Volue_cubic_ang | 260.48 |
PM7_Electron_Affinity_ev | 1.226 |
PM7_Ionization_Energy_ev | 8.539 |
PM7_Energy_Gap_ev | 7.313 |
PM7_Global_Hardness_ev | 3.6565 |
PM7_Global_Softness_ev | 0.2734855736359907 |
PM7_Chemical_Potential_ev | -4.8825 |
PM7_Electronigativity_ev | 4.8825 |
PM7_Back_Donation_Energy_ev | -0.914125 |
PM7_Electrophilicity_ev | 3.2597848010392454 |
OPENEYE_Name | 4-(2-furyl)-6-methyl-quinazolin-2-amine |
SMILES | c1cc(oc1)c2c3cc(ccc3nc(n2)N)C |
Canonical_SMILES | Cc1ccc2c(c1)c(nc(n2)N)c1ccco1 |
InChI | 1/C13H11N3O/c1-8-4-5-10-9(7-8)12(16-13(14)15-10)11-3-2-6-17-11/h2-7H,1H3,(H2,14,15,16)/f/h14H2 |
InChI_3D | 1S/C13H11N3O/c1-8-4-5-10-9(7-8)12(16-13(14)15-10)11-3-2-6-17-11/h2-7H,1H3,(H2,14,15,16) |
AuxInfo | 1/1/N:13,1,4,2,3,6,5,8,7,9,11,10,12,16,14,15,17/F:m/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;s7;d4s10;;s8;s9d12;d10s12;s12;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;s16;/rC:3.1052,-3.0414,0;0,1.0056,0;.8679,1.5135,0;3.4134,-2.0885,0;.8679,-.4977,0;2.1052,-3.0401,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;2.6037,-1.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;1.7915,-2.0901,0;3.3991,-3.4459,0;-.4337,1.2543,0;.8679,2.0135,0;3.8889,-1.9339,0;.8677,-.9977,0;1.812,-3.4451,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.7725,1.2583,0;4.3392,2.0082,0; |
Duplicates | CHEMBL5199840 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.sdf |