CHEMBL100451 (468) |
Formula | C19H18ClN3O2 |
MW | 355.82 |
InChIKey | NKRGBJDQLSOBHA-QWOVJGMINA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 43 |
Number_Heavy_Atoms | 25 |
Number_Rings | 3 |
Number_Bonds | 45 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.19 |
logP | 4.3913 |
PSA | 64.11 |
MR | 98.1372 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -13.6703 |
PM7_Total_Energy_ev | -3992.19699 |
PM7_Electronic_Energy_ev | -30923.90712 |
PM7_Dipole_Debye | 1.72048 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.972 |
PM7_LUMO_Energy_ev | -1.883 |
PM7_COSMO_Area_square_ang | 357.35 |
PM7_COSMO_Volue_cubic_ang | 421.29 |
PM7_Electron_Affinity_ev | 1.883 |
PM7_Ionization_Energy_ev | 8.972 |
PM7_Energy_Gap_ev | 7.089 |
PM7_Global_Hardness_ev | 3.5445 |
PM7_Global_Softness_ev | 0.2821272393849626 |
PM7_Chemical_Potential_ev | -5.4275 |
PM7_Electronigativity_ev | 5.4275 |
PM7_Back_Donation_Energy_ev | -0.886125 |
PM7_Electrophilicity_ev | 4.155417724643814 |
OPENEYE_Name | 8-chloro-~{N}-[(2-isopropoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide |
SMILES | c1ccc(c(c1)CNC(=O)c2ccc3cncc(c3n2)Cl)OC(C)C |
Canonical_SMILES | CC(Oc1ccccc1CNC(=O)c1ccc2c(n1)c(Cl)cnc2)C |
InChI | 1/C19H18ClN3O2/c1-12(2)25-17-6-4-3-5-13(17)10-22-19(24)16-8-7-14-9-21-11-15(20)18(14)23-16/h3-9,11-12H,10H2,1-2H3,(H,22,24)/f/h22H |
InChI_3D | 1S/C19H18ClN3O2/c1-12(2)25-17-6-4-3-5-13(17)10-22-19(24)16-8-7-14-9-21-11-15(20)18(14)23-16/h3-9,11-12H,10H2,1-2H3,(H,22,24) |
AuxInfo | 1/1/N:16,17,1,2,4,5,3,6,7,18,8,19,10,9,13,14,12,11,15,25,20,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;s9;d5s10;s8d11;s6;s14;;;s10;s16s17;s7d8;s11d14;s15s18;d15;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:4.3448,3.4908,0;5.2111,2.9913,0;-.8766,-.498,0;3.4761,2.9954,0;5.2087,1.9861,0;;-2.6098,-.492,0;-3.4805,1.0162,0;-1.7434,.0073,0;3.4737,1.9902,0;-1.7391,1.0162,0;4.34,1.4804,0;-2.6098,1.5258,0;.0043,1.0087,0;.873,1.5041,0;6.0673,-.5237,0;4.7004,-.8864,0;2.605,1.4948,0;5.2024,-.0216,0;-3.4805,.0073,0;-.868,1.5198,0;1.7363,.9995,0;.8783,2.5041,0;4.3376,.4804,0;-2.6098,2.5258,0;4.346,3.9908,0;5.6443,3.2409,0;-.8794,-.998,0;3.044,3.2471,0;5.6418,1.7363,0;.4316,-.2524,0;-2.6093,-.992,0;-3.9143,1.2649,0;6.3183,-.0913,0;5.8162,-.9561,0;6.4997,-.7747,0;4.2679,-.6354,0;5.1328,-1.1375,0;4.4493,-1.3189,0;2.3573,1.9292,0;2.8527,1.0605,0;5.4535,.4108,0;1.7337,.4995,0; |
Duplicates | CHEMBL100451 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100451.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100451.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100451.sdf |