CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103309_p0 (3416)

Formula C₁₃H₁₅FN₄O₃

MW 294.29

InChIKey RKKNAOHQSRYDHF-YDDJAZEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP 1.3976

PSA 110.24

MR 75.8094

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.92298

PM7_Total_Energy_ev -3895.44437

PM7_Electronic_Energy_ev -25770.54028

PM7_Dipole_Debye 10.47967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 301.28

PM7_COSMO_Volue_cubic_ang 327.19

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 3.452347266486884

OPENEYE_Name 7-(2-aminoethylamino)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

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

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

InChI 1/C13H15FN4O3/c1-2-18-6-8(13(20)21)10(19)7-5-9(14)11(16-4-3-15)17-12(7)18/h5-6H,2-4,15H2,1H3,(H,16,17)(H,20,21)/f/h16,20H

InChI_3D 1S/C13H15FN4O3/c1-2-18-6-8(13(20)21)10(19)7-5-9(14)11(16-4-3-15)17-12(7)18/h5-6H,2-4,15H2,1H3,(H,16,17)(H,20,21)

AuxInfo 1/1/N:10,11,12,13,1,6,2,8,3,7,5,4,9,21,16,17,14,15,18,19,20/E:(20,21)/F:10,11,12,13,1,6,2,8,3,7,5,4,9,21,16,17,14,15,18,20,19/rA:36nCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;;s12;d4s5;s4s6s11;s12;s5s13;d7;d9;s9;s3;s1;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s20;/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;-2.5966,.5012,0;-1.732,1.0038,0;.8707,1.5185,0;2.6125,1.5125,0;-3.4611,-.0014,0;-.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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;-3.4596,-.5014,0;-3.8949,.2474,0;-.869,2.0063,0;5.6441,-.2694,0;

Duplicates CHEMBL103309_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103309_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103309_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103309_p0.sdf

Formula	C₁₃H₁₅FN₄O₃
MW	294.29
InChIKey	RKKNAOHQSRYDHF-YDDJAZEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	1.3976
PSA	110.24
MR	75.8094
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.92298
PM7_Total_Energy_ev	-3895.44437
PM7_Electronic_Energy_ev	-25770.54028
PM7_Dipole_Debye	10.47967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	301.28
PM7_COSMO_Volue_cubic_ang	327.19
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	3.452347266486884
OPENEYE_Name	7-(2-aminoethylamino)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)NCCN)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(NCCN)c(c2)F
InChI	1/C13H15FN4O3/c1-2-18-6-8(13(20)21)10(19)7-5-9(14)11(16-4-3-15)17-12(7)18/h5-6H,2-4,15H2,1H3,(H,16,17)(H,20,21)/f/h16,20H
InChI_3D	1S/C13H15FN4O3/c1-2-18-6-8(13(20)21)10(19)7-5-9(14)11(16-4-3-15)17-12(7)18/h5-6H,2-4,15H2,1H3,(H,16,17)(H,20,21)
AuxInfo	1/1/N:10,11,12,13,1,6,2,8,3,7,5,4,9,21,16,17,14,15,18,19,20/E:(20,21)/F:10,11,12,13,1,6,2,8,3,7,5,4,9,21,16,17,14,15,18,20,19/rA:36nCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;;s12;d4s5;s4s6s11;s12;s5s13;d7;d9;s9;s3;s1;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s20;/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;-2.5966,.5012,0;-1.732,1.0038,0;.8707,1.5185,0;2.6125,1.5125,0;-3.4611,-.0014,0;-.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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;-3.4596,-.5014,0;-3.8949,.2474,0;-.869,2.0063,0;5.6441,-.2694,0;
Duplicates	CHEMBL103309_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103309_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103309_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103309_p0.sdf