CHEMBL101140 (1217) |
Formula | C15H16ClN3O3 |
MW | 321.76 |
InChIKey | LVZSNQPBPUONNY-PKSOQXRJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 40 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.19 |
logP | 2.4332 |
PSA | 75.43 |
MR | 88.6833 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -91.44981 |
PM7_Total_Energy_ev | -3769.99789 |
PM7_Electronic_Energy_ev | -27219.33856 |
PM7_Dipole_Debye | 12.02725 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.981 |
PM7_LUMO_Energy_ev | -1.077 |
PM7_COSMO_Area_square_ang | 312.27 |
PM7_COSMO_Volue_cubic_ang | 355.56 |
PM7_Electron_Affinity_ev | 1.077 |
PM7_Ionization_Energy_ev | 8.981 |
PM7_Energy_Gap_ev | 7.904 |
PM7_Global_Hardness_ev | 3.952 |
PM7_Global_Softness_ev | 0.25303643724696356 |
PM7_Chemical_Potential_ev | -5.029 |
PM7_Electronigativity_ev | 5.029 |
PM7_Back_Donation_Energy_ev | -0.988 |
PM7_Electrophilicity_ev | 3.1997521508097164 |
OPENEYE_Name | 6-chloro-1-ethyl-4-oxo-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carboxylic acid |
SMILES | c1c2c(nc(c1Cl)N3CCCC3)n(cc(c2=O)C(=O)O)CC |
Canonical_SMILES | CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCCC1)c(c2)Cl |
InChI | 1/C15H16ClN3O3/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-5-3-4-6-19/h7-8H,2-6H2,1H3,(H,21,22)/f/h21H |
InChI_3D | 1S/C15H16ClN3O3/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-5-3-4-6-19/h7-8H,2-6H2,1H3,(H,21,22) |
AuxInfo | 1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,20,21/E:(3,4)(5,6)(21,22)/F:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,21,20/E:(3,4)(5,6)/rA:38nCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;s11;;s14;d4s5;s4s6s15;s5s12s13;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s21;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-.9769,2.5007,0;-1.7848,1.0968,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-2.7889,1.4702,0;-2.859,2.1354,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0; |
Duplicates | CHEMBL101140 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101140.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101140.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101140.sdf |