CHEMBL5199855 (2542849) |
Formula | C18H16N2O3 |
MW | 308.34 |
InChIKey | BQITUVMFZOMWQL-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 23 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.96 |
logP | 3.6322 |
PSA | 66.57 |
MR | 88.0435 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -34.86087 |
PM7_Total_Energy_ev | -3683.80567 |
PM7_Electronic_Energy_ev | -27541.37338 |
PM7_Dipole_Debye | 3.71025 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.84 |
PM7_LUMO_Energy_ev | -0.819 |
PM7_COSMO_Area_square_ang | 310.37 |
PM7_COSMO_Volue_cubic_ang | 366.8 |
PM7_Electron_Affinity_ev | 0.819 |
PM7_Ionization_Energy_ev | 8.84 |
PM7_Energy_Gap_ev | 8.021 |
PM7_Global_Hardness_ev | 4.0105 |
PM7_Global_Softness_ev | 0.24934546814611644 |
PM7_Chemical_Potential_ev | -4.8295 |
PM7_Electronigativity_ev | 4.8295 |
PM7_Back_Donation_Energy_ev | -1.002625 |
PM7_Electrophilicity_ev | 2.9078756077795784 |
OPENEYE_Name | 5-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(2-methyl-3-pyridyl)furan-2-carboxamide |
SMILES | c1cc(c(nc1)C)N(C(=O)c2ccc(o2)c3ccc(cc3)O)C |
Canonical_SMILES | Oc1ccc(cc1)c1ccc(o1)C(=O)N(c1cccnc1C)C |
InChI | 1/C18H16N2O3/c1-12-15(4-3-11-19-12)20(2)18(22)17-10-9-16(23-17)13-5-7-14(21)8-6-13/h3-11,21H,1-2H3 |
InChI_3D | 1S/C18H16N2O3/c1-12-15(4-3-11-19-12)20(2)18(22)17-10-9-16(23-17)13-5-7-14(21)8-6-13/h3-11,21H,1-2H3 |
AuxInfo | 1/0/N:17,18,1,4,2,3,5,6,7,8,9,15,10,12,11,13,14,16,19,20,23,21,22/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1;s2d3;s4;s5d6;d7s10;d8;d11;s14;s15;;d9s15;s11s16s18;d16;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s23;/rC:-.8675,.4975,0;6.4067,-2.9336,0;6.231,-1.2075,0;;7.4068,-2.8318,0;7.231,-1.1057,0;4.3289,-3.0881,0;3.3499,-2.8771,0;-.8675,1.5027,0;5.8239,-2.121,0;.8675,.4975,0;7.824,-1.9173,0;4.8291,-2.2222,0;3.2456,-1.881,0;.8675,1.5027,0;2.3803,-1.3797,0;2.3856,2.3732,0;3.2485,.119,0;0,2.0104,0;2.3818,-.3797,0;1.5136,-1.8784,0;4.1644,-1.4746,0;8.8188,-1.8161,0;-1.3001,.2469,0;6.2012,-3.3894,0;5.9378,-.8025,0;0,-.5,0;7.6981,-3.2381,0;7.4345,-.649,0;4.5316,-3.5452,0;2.9778,-3.211,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;9.1114,-2.2215,0; |
Duplicates | CHEMBL5199855 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.sdf |