CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103683 (3790)

Formula C₁₁H₁₀FN₃O₃

MW 251.22

InChIKey JSCTUIZXQPFKET-IHUULYKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP 1.4171

PSA 98.21

MR 63.3937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.56109

PM7_Total_Energy_ev -3396.34165

PM7_Electronic_Energy_ev -20232.3015

PM7_Dipole_Debye 9.71243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 248.22

PM7_COSMO_Volue_cubic_ang 265.01

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -5.428

PM7_Electronigativity_ev 5.428

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 3.570429471643238

OPENEYE_Name 7-amino-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

SMILES c1c2c(nc(c1F)N)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N)c(c2)F

InChI 1/C11H10FN3O3/c1-2-15-4-6(11(17)18)8(16)5-3-7(12)9(13)14-10(5)15/h3-4H,2H2,1H3,(H2,13,14)(H,17,18)/f/h17H,13H2

InChI_3D 1S/C11H10FN3O3/c1-2-15-4-6(11(17)18)8(16)5-3-7(12)9(13)14-10(5)15/h3-4H,2H2,1H3,(H2,13,14)(H,17,18)

AuxInfo 1/1/N:10,11,1,6,2,8,3,7,5,4,9,18,14,12,13,15,16,17/E:(17,18)/F:10,11,1,6,2,8,3,7,5,4,9,18,14,12,13,15,17,16/rA:28nCCCCCCCCCCCNNNOOOFHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;d4s5;s4s6s11;s5;d7;d9;s9;s3;s1;s6;s10;s10;s10;s11;s11;s14;s14;s17;/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;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-1.5181,1.8794,0;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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-1.9504,1.6281,0;-1.5196,2.3794,0;5.6441,-.2694,0;

Duplicates CHEMBL103683

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103683.sdf

Formula	C₁₁H₁₀FN₃O₃
MW	251.22
InChIKey	JSCTUIZXQPFKET-IHUULYKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	1.4171
PSA	98.21
MR	63.3937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.56109
PM7_Total_Energy_ev	-3396.34165
PM7_Electronic_Energy_ev	-20232.3015
PM7_Dipole_Debye	9.71243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	248.22
PM7_COSMO_Volue_cubic_ang	265.01
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-5.428
PM7_Electronigativity_ev	5.428
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	3.570429471643238
OPENEYE_Name	7-amino-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N)c(c2)F
InChI	1/C11H10FN3O3/c1-2-15-4-6(11(17)18)8(16)5-3-7(12)9(13)14-10(5)15/h3-4H,2H2,1H3,(H2,13,14)(H,17,18)/f/h17H,13H2
InChI_3D	1S/C11H10FN3O3/c1-2-15-4-6(11(17)18)8(16)5-3-7(12)9(13)14-10(5)15/h3-4H,2H2,1H3,(H2,13,14)(H,17,18)
AuxInfo	1/1/N:10,11,1,6,2,8,3,7,5,4,9,18,14,12,13,15,16,17/E:(17,18)/F:10,11,1,6,2,8,3,7,5,4,9,18,14,12,13,15,17,16/rA:28nCCCCCCCCCCCNNNOOOFHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;d4s5;s4s6s11;s5;d7;d9;s9;s3;s1;s6;s10;s10;s10;s11;s11;s14;s14;s17;/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;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-1.5181,1.8794,0;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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-1.9504,1.6281,0;-1.5196,2.3794,0;5.6441,-.2694,0;
Duplicates	CHEMBL103683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103683.sdf