CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195929 (2538680)

Formula C₁₄H₁₃FN₂O₃

MW 276.27

InChIKey PZPKMCFAQQMXIH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.0775

PSA 62.4

MR 74.9242

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.11329

PM7_Total_Energy_ev -3618.60398

PM7_Electronic_Energy_ev -23227.61824

PM7_Dipole_Debye 6.73029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 275.25

PM7_COSMO_Volue_cubic_ang 304.11

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 3.264666529968454

OPENEYE_Name 6-fluoro-3-(morpholine-4-carbonyl)-1~{H}-quinolin-4-one

SMILES c1cc(cc2c1[nH]cc(c2=O)C(=O)N3CCOCC3)F

Canonical_SMILES Fc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCOCC1

InChI 1/C14H13FN2O3/c15-9-1-2-12-10(7-9)13(18)11(8-16-12)14(19)17-3-5-20-6-4-17/h1-2,7-8H,3-6H2,(H,16,18)/f/h16H

InChI_3D 1S/C14H13FN2O3/c15-9-1-2-12-10(7-9)13(18)11(8-16-12)14(19)17-3-5-20-6-4-17/h1-2,7-8H,3-6H2,(H,16,18)

AuxInfo 1/1/N:2,1,11,12,13,14,3,7,6,4,9,5,8,10,20,15,16,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d7s8;s9;;;s11;s12;s5s7;s10s11s12;d8;d10;s13s14;s6;s1;s2;s3;s7;s11;s11;s12;s12;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;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.9911,-.8908,0;5.8626,.6044,0;6.7217,-.903,0;6.736,1.1021,0;7.595,-.4053,0;2.6125,1.5125,0;5.8599,-.3957,0;2.5983,-1.5053,0;4.9855,-1.8908,0;7.6066,.5998,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;5.3699,.5194,0;5.6938,1.075,0;7.0406,-1.2882,0;6.3974,-1.2836,0;6.416,1.4863,0;7.058,1.4846,0;8.0882,-.3232,0;7.7625,-.8765,0;2.614,2.0125,0;

Duplicates CHEMBL5195929

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195929.sdf

Formula	C₁₄H₁₃FN₂O₃
MW	276.27
InChIKey	PZPKMCFAQQMXIH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.0775
PSA	62.4
MR	74.9242
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.11329
PM7_Total_Energy_ev	-3618.60398
PM7_Electronic_Energy_ev	-23227.61824
PM7_Dipole_Debye	6.73029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	275.25
PM7_COSMO_Volue_cubic_ang	304.11
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	3.264666529968454
OPENEYE_Name	6-fluoro-3-(morpholine-4-carbonyl)-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1[nH]cc(c2=O)C(=O)N3CCOCC3)F
Canonical_SMILES	Fc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCOCC1
InChI	1/C14H13FN2O3/c15-9-1-2-12-10(7-9)13(18)11(8-16-12)14(19)17-3-5-20-6-4-17/h1-2,7-8H,3-6H2,(H,16,18)/f/h16H
InChI_3D	1S/C14H13FN2O3/c15-9-1-2-12-10(7-9)13(18)11(8-16-12)14(19)17-3-5-20-6-4-17/h1-2,7-8H,3-6H2,(H,16,18)
AuxInfo	1/1/N:2,1,11,12,13,14,3,7,6,4,9,5,8,10,20,15,16,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d7s8;s9;;;s11;s12;s5s7;s10s11s12;d8;d10;s13s14;s6;s1;s2;s3;s7;s11;s11;s12;s12;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;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.9911,-.8908,0;5.8626,.6044,0;6.7217,-.903,0;6.736,1.1021,0;7.595,-.4053,0;2.6125,1.5125,0;5.8599,-.3957,0;2.5983,-1.5053,0;4.9855,-1.8908,0;7.6066,.5998,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;5.3699,.5194,0;5.6938,1.075,0;7.0406,-1.2882,0;6.3974,-1.2836,0;6.416,1.4863,0;7.058,1.4846,0;8.0882,-.3232,0;7.7625,-.8765,0;2.614,2.0125,0;
Duplicates	CHEMBL5195929
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195929.sdf