CompChem-Database: details for selected entry

CHEMBL101140 (1217)

FormulaC15H16ClN3O3
MW321.76
InChIKeyLVZSNQPBPUONNY-PKSOQXRJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms38
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds40
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP-0.19
logP2.4332
PSA75.43
MR88.6833
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-91.44981
PM7_Total_Energy_ev-3769.99789
PM7_Electronic_Energy_ev-27219.33856
PM7_Dipole_Debye12.02725
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.981
PM7_LUMO_Energy_ev-1.077
PM7_COSMO_Area_square_ang312.27
PM7_COSMO_Volue_cubic_ang355.56
PM7_Electron_Affinity_ev1.077
PM7_Ionization_Energy_ev8.981
PM7_Energy_Gap_ev7.904
PM7_Global_Hardness_ev3.952
PM7_Global_Softness_ev0.25303643724696356
PM7_Chemical_Potential_ev-5.029
PM7_Electronigativity_ev5.029
PM7_Back_Donation_Energy_ev-0.988
PM7_Electrophilicity_ev3.1997521508097164
OPENEYE_Name6-chloro-1-ethyl-4-oxo-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carboxylic acid
SMILESc1c2c(nc(c1Cl)N3CCCC3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILESCCn1cc(C(=O)O)c(=O)c2c1nc(N1CCCC1)c(c2)Cl
InChI1/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_3D1S/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)
AuxInfo1/1/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;
DuplicatesCHEMBL101140
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