CHEMBL100194 (215) |
Formula | C9H8N2 |
MW | 144.18 |
InChIKey | XMIAFAKRAAMSGX-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 19 |
Number_Heavy_Atoms | 11 |
Number_Rings | 2 |
Number_Bonds | 20 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.28 |
logP | 2.3982 |
PSA | 38.91 |
MR | 46.1474 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 53.06226 |
PM7_Total_Energy_ev | -1585.27939 |
PM7_Electronic_Energy_ev | -8305.10505 |
PM7_Dipole_Debye | 4.58088 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.285 |
PM7_LUMO_Energy_ev | -0.794 |
PM7_COSMO_Area_square_ang | 173.57 |
PM7_COSMO_Volue_cubic_ang | 174.12 |
PM7_Electron_Affinity_ev | 0.794 |
PM7_Ionization_Energy_ev | 8.285 |
PM7_Energy_Gap_ev | 7.491 |
PM7_Global_Hardness_ev | 3.7455 |
PM7_Global_Softness_ev | 0.2669870511280203 |
PM7_Chemical_Potential_ev | -4.5395 |
PM7_Electronigativity_ev | 4.5395 |
PM7_Back_Donation_Energy_ev | -0.936375 |
PM7_Electrophilicity_ev | 2.7509091242824724 |
OPENEYE_Name | quinolin-5-amine |
SMILES | c1cc2c(cccn2)c(c1)N |
Canonical_SMILES | Nc1cccc2c1cccn2 |
InChI | 1/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2 |
InChI_3D | 1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2 |
AuxInfo | 1/0/N:1,2,3,5,4,6,7,9,8,11,10/rA:19nCCCCCCCCCNNHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4d7;d5s7;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;s11;/rC:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;2.6125,1.5125,0;.8726,-2.2493,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;1.3059,-2.4988,0;.4398,-2.4998,0; |
Duplicates | CHEMBL100194 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.sdf |