CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197322 (2540190)

Formula C₁₄H₁₆N₂O₃

MW 260.29

InChIKey MCPKIIPJMPKRIW-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.7708

PSA 62.4

MR 74.8622

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.72598

PM7_Total_Energy_ev -3193.42012

PM7_Electronic_Energy_ev -20933.73501

PM7_Dipole_Debye 7.19105

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.691

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 291.56

PM7_COSMO_Volue_cubic_ang 307.64

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 7.691

PM7_Energy_Gap_ev 6.922

PM7_Global_Hardness_ev 3.461

PM7_Global_Softness_ev 0.2889338341519792

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -0.86525

PM7_Electrophilicity_ev 2.5849321005489743

OPENEYE_Name ethyl 6-(dimethylamino)-4-oxo-1~{H}-quinoline-2-carboxylate

SMILES c1cc(cc2c1[nH]c(cc2=O)C(=O)OCC)N(C)C

Canonical_SMILES CCOC(=O)c1cc(=O)c2c([nH]1)ccc(c2)N(C)C

InChI 1/C14H16N2O3/c1-4-19-14(18)12-8-13(17)10-7-9(16(2)3)5-6-11(10)15-12/h5-8H,4H2,1-3H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H16N2O3/c1-4-19-14(18)12-8-13(17)10-7-9(16(2)3)5-6-11(10)15-12/h5-8H,4H2,1-3H3,(H,15,17)

AuxInfo 1/1/N:11,12,13,14,2,1,3,7,6,4,5,9,8,10,15,16,17,18,19/E:(2,3)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;d7;s9;;;;s11;s5s9;s6s12s13;d8;d10;s10s14;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;6.0962,3.4875,0;-.8638,-1.5013,0;-1.732,-.0025,0;5.2275,2.9921,0;2.6125,1.5125,0;-.8653,-.5013,0;2.5983,-1.5053,0;5.2168,.9922,0;4.3588,2.4968,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;5.8485,3.9218,0;6.3439,3.0532,0;6.5305,3.7352,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.8631,-2.0013,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;5.4752,2.5578,0;4.9798,3.4265,0;2.614,2.0125,0;

Duplicates CHEMBL5197322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197322.sdf

Formula	C₁₄H₁₆N₂O₃
MW	260.29
InChIKey	MCPKIIPJMPKRIW-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.7708
PSA	62.4
MR	74.8622
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.72598
PM7_Total_Energy_ev	-3193.42012
PM7_Electronic_Energy_ev	-20933.73501
PM7_Dipole_Debye	7.19105
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.691
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	291.56
PM7_COSMO_Volue_cubic_ang	307.64
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	7.691
PM7_Energy_Gap_ev	6.922
PM7_Global_Hardness_ev	3.461
PM7_Global_Softness_ev	0.2889338341519792
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-0.86525
PM7_Electrophilicity_ev	2.5849321005489743
OPENEYE_Name	ethyl 6-(dimethylamino)-4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1cc(cc2c1[nH]c(cc2=O)C(=O)OCC)N(C)C
Canonical_SMILES	CCOC(=O)c1cc(=O)c2c([nH]1)ccc(c2)N(C)C
InChI	1/C14H16N2O3/c1-4-19-14(18)12-8-13(17)10-7-9(16(2)3)5-6-11(10)15-12/h5-8H,4H2,1-3H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H16N2O3/c1-4-19-14(18)12-8-13(17)10-7-9(16(2)3)5-6-11(10)15-12/h5-8H,4H2,1-3H3,(H,15,17)
AuxInfo	1/1/N:11,12,13,14,2,1,3,7,6,4,5,9,8,10,15,16,17,18,19/E:(2,3)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;d7;s9;;;;s11;s5s9;s6s12s13;d8;d10;s10s14;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;6.0962,3.4875,0;-.8638,-1.5013,0;-1.732,-.0025,0;5.2275,2.9921,0;2.6125,1.5125,0;-.8653,-.5013,0;2.5983,-1.5053,0;5.2168,.9922,0;4.3588,2.4968,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;5.8485,3.9218,0;6.3439,3.0532,0;6.5305,3.7352,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.8631,-2.0013,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;5.4752,2.5578,0;4.9798,3.4265,0;2.614,2.0125,0;
Duplicates	CHEMBL5197322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197322.sdf