CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07040 (6389)

Formula C₁₃H₈FN₃O₃

MW 273.22

InChIKey GCHMLYYPYFXLQB-CLRGVMNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 2.4429

PSA 112.21

MR 70.2423

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.83646

PM7_Total_Energy_ev -3614.87998

PM7_Electronic_Energy_ev -21833.51781

PM7_Dipole_Debye 1.2086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 261.82

PM7_COSMO_Volue_cubic_ang 278.98

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -5.523

PM7_Electronigativity_ev 5.523

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 3.664527751081211

OPENEYE_Name 2-amino-7-fluoro-5-oxo-chromeno[2,3-b]pyridine-3-carboxamide

SMILES c1cc(cc2c1oc3c(c2=O)cc(c(n3)N)C(=O)N)F

Canonical_SMILES Fc1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)N)N

InChI 1/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)/f/h15-16H2

InChI_3D 1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)

AuxInfo 1/1/N:2,1,4,3,9,6,5,7,8,12,10,13,11,20,15,16,14,17,18,19/F:m/rA:28nCCCCCCCCCCCCCNNNOOOFHHHHHHHH/rB:d1;;;d3;s4;s3;s1d6;s2d4;d7;s5;s5s6;s7;s10d11;s10;s13;d12;d13;s8s11;s9;s1;s2;s3;s4;s15;s15;s16;s16;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;;3.4738,-1.0059,0;5.2154,.0028,0;0,-1.0057,0;1.7371,-1.0057,0;2.6012,.5067,0;-.8675,.4975,0;.8679,-1.5033,0;-.8653,-1.507,0;-.8704,1.4975,0;2.5985,1.5067,0;-1.732,-.0051,0;2.6038,-1.5046,0;6.0818,.5022,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;-.8645,-2.007,0;-1.2987,-1.2577,0;-1.3042,1.7462,0;-.4381,1.7487,0;

Duplicates DB07040

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07040.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07040.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07040.sdf

Formula	C₁₃H₈FN₃O₃
MW	273.22
InChIKey	GCHMLYYPYFXLQB-CLRGVMNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	2.4429
PSA	112.21
MR	70.2423
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.83646
PM7_Total_Energy_ev	-3614.87998
PM7_Electronic_Energy_ev	-21833.51781
PM7_Dipole_Debye	1.2086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	261.82
PM7_COSMO_Volue_cubic_ang	278.98
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-5.523
PM7_Electronigativity_ev	5.523
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	3.664527751081211
OPENEYE_Name	2-amino-7-fluoro-5-oxo-chromeno[2,3-b]pyridine-3-carboxamide
SMILES	c1cc(cc2c1oc3c(c2=O)cc(c(n3)N)C(=O)N)F
Canonical_SMILES	Fc1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)N)N
InChI	1/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)/f/h15-16H2
InChI_3D	1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)
AuxInfo	1/1/N:2,1,4,3,9,6,5,7,8,12,10,13,11,20,15,16,14,17,18,19/F:m/rA:28nCCCCCCCCCCCCCNNNOOOFHHHHHHHH/rB:d1;;;d3;s4;s3;s1d6;s2d4;d7;s5;s5s6;s7;s10d11;s10;s13;d12;d13;s8s11;s9;s1;s2;s3;s4;s15;s15;s16;s16;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;;3.4738,-1.0059,0;5.2154,.0028,0;0,-1.0057,0;1.7371,-1.0057,0;2.6012,.5067,0;-.8675,.4975,0;.8679,-1.5033,0;-.8653,-1.507,0;-.8704,1.4975,0;2.5985,1.5067,0;-1.732,-.0051,0;2.6038,-1.5046,0;6.0818,.5022,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;-.8645,-2.007,0;-1.2987,-1.2577,0;-1.3042,1.7462,0;-.4381,1.7487,0;
Duplicates	DB07040
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07040.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07040.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07040.sdf