CHEMBL100148 (161) |
Formula | C15H11N3S |
MW | 265.33 |
InChIKey | LNJDVHVFPRYBKT-HCKMINDGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 19 |
Number_Rings | 4 |
Number_Bonds | 33 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.67 |
logP | 4.148 |
PSA | 69.81 |
MR | 79.6737 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 110.38215 |
PM7_Total_Energy_ev | -2724.86047 |
PM7_Electronic_Energy_ev | -18019.47185 |
PM7_Dipole_Debye | 5.08134 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.707 |
PM7_LUMO_Energy_ev | -1.033 |
PM7_COSMO_Area_square_ang | 281.04 |
PM7_COSMO_Volue_cubic_ang | 298.96 |
PM7_Electron_Affinity_ev | 1.033 |
PM7_Ionization_Energy_ev | 8.707 |
PM7_Energy_Gap_ev | 7.674 |
PM7_Global_Hardness_ev | 3.837 |
PM7_Global_Softness_ev | 0.26062027625749284 |
PM7_Chemical_Potential_ev | -4.87 |
PM7_Electronigativity_ev | 4.87 |
PM7_Back_Donation_Energy_ev | -0.95925 |
PM7_Electrophilicity_ev | 3.090552514985666 |
OPENEYE_Name | 2-(5-methyl-3-thienyl)-3~{H}-imidazo[4,5-c]quinoline |
SMILES | c1ccc2c(c1)c3c(cn2)[nH]c(n3)c4cc(sc4)C |
Canonical_SMILES | Cc1scc(c1)c1[nH]c2c(n1)c1ccccc1nc2 |
InChI | 1/C15H11N3S/c1-9-6-10(8-19-9)15-17-13-7-16-12-5-3-2-4-11(12)14(13)18-15/h2-8H,1H3,(H,17,18)/f/h17H |
InChI_3D | 1S/C15H11N3S/c1-9-6-10(8-19-9)15-17-13-7-16-12-5-3-2-4-11(12)14(13)18-15/h2-8H,1H3,(H,17,18) |
AuxInfo | 1/1/N:15,1,2,3,4,5,6,7,13,9,8,10,12,11,14,16,18,17,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNSHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;s5d7;d4s8;s8;s6d11;d5;s9;s13;d6s10;s11d14;s12s14;s7s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.3162,3.5646,0;3.4748,.0022,0;3.9142,4.3801,0;1.7358,1.0056,0;4.3198,3.4643,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;5.5259,4.5423,0;3.817,2.5999,0;6.4414,4.9446,0;2.6038,-.4989,0;2.814,2.4976,0;4.224,1.6775,0;4.6635,5.0493,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6497,3.192,0;3.9079,-.2477,0;3.4255,4.4855,0;6.6425,4.4869,0;6.2402,5.4024,0;6.8991,5.1458,0;4.7127,1.5719,0; |
Duplicates | CHEMBL100148 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.sdf |