CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107931_p7 (8493)

Formula C₁₃H₁₄FN₂O₂

MW 249.27

InChIKey IUZLUPKKYDAWNH-VRXPBKGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.4415

PSA 66.46

MR 68.0526

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.40521

PM7_Total_Energy_ev -3208.24107

PM7_Electronic_Energy_ev -20402.71016

PM7_Dipole_Debye 4.81561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.203

PM7_LUMO_Energy_ev -5.211

PM7_COSMO_Area_square_ang 263.76

PM7_COSMO_Volue_cubic_ang 281.76

PM7_Electron_Affinity_ev 5.211

PM7_Ionization_Energy_ev 13.203

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -9.207

PM7_Electronigativity_ev 9.207

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 10.606712837837838

OPENEYE_Name ethyl 4-amino-5-fluoro-2-methyl-quinolin-1-ium-3-carboxylate

SMILES c1cc2c(c(c(c([nH+]2)C)C(=O)OCC)N)c(c1)F

Canonical_SMILES CCOC(=O)c1c(C)[nH+]c2c(c1N)c(F)ccc2

InChI 1/C13H13FN2O2/c1-3-18-13(17)10-7(2)16-9-6-4-5-8(14)11(9)12(10)15/h4-6H,3H2,1-2H3,(H2,15,16)/p+1/fC13H14FN2O2/h16H,15H2/q+1

InChI_3D 1S/C13H13FN2O2/c1-3-18-13(17)10-7(2)16-9-6-4-5-8(14)11(9)12(10)15/h4-6H,3H2,1-2H3,(H2,15,16)/p+1

AuxInfo 1/1/N:12,11,13,1,3,2,9,8,6,5,4,7,10,18,15,14,16,17/F:m/rA:32nCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;s5;s9;;s12;s6d9;s7;d10;s10s13;s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s14;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;4.3437,-.5122,0;4.3535,1.4968,0;6.0645,-2.5218,0;5.2013,-2.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;5.2125,-.017,0;4.3381,-1.5121,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;6.3169,-2.0902,0;5.8121,-2.9534,0;6.4961,-2.7743,0;4.9489,-2.4486,0;5.4537,-1.5854,0;3.0258,-2.5077,0;2.1597,-2.5029,0;2.614,2.0125,0;

Duplicates CHEMBL107931_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p7.sdf

Formula	C₁₃H₁₄FN₂O₂
MW	249.27
InChIKey	IUZLUPKKYDAWNH-VRXPBKGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.4415
PSA	66.46
MR	68.0526
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.40521
PM7_Total_Energy_ev	-3208.24107
PM7_Electronic_Energy_ev	-20402.71016
PM7_Dipole_Debye	4.81561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.203
PM7_LUMO_Energy_ev	-5.211
PM7_COSMO_Area_square_ang	263.76
PM7_COSMO_Volue_cubic_ang	281.76
PM7_Electron_Affinity_ev	5.211
PM7_Ionization_Energy_ev	13.203
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-9.207
PM7_Electronigativity_ev	9.207
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	10.606712837837838
OPENEYE_Name	ethyl 4-amino-5-fluoro-2-methyl-quinolin-1-ium-3-carboxylate
SMILES	c1cc2c(c(c(c([nH+]2)C)C(=O)OCC)N)c(c1)F
Canonical_SMILES	CCOC(=O)c1c(C)[nH+]c2c(c1N)c(F)ccc2
InChI	1/C13H13FN2O2/c1-3-18-13(17)10-7(2)16-9-6-4-5-8(14)11(9)12(10)15/h4-6H,3H2,1-2H3,(H2,15,16)/p+1/fC13H14FN2O2/h16H,15H2/q+1
InChI_3D	1S/C13H13FN2O2/c1-3-18-13(17)10-7(2)16-9-6-4-5-8(14)11(9)12(10)15/h4-6H,3H2,1-2H3,(H2,15,16)/p+1
AuxInfo	1/1/N:12,11,13,1,3,2,9,8,6,5,4,7,10,18,15,14,16,17/F:m/rA:32nCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;s5;s9;;s12;s6d9;s7;d10;s10s13;s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s14;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;4.3437,-.5122,0;4.3535,1.4968,0;6.0645,-2.5218,0;5.2013,-2.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;5.2125,-.017,0;4.3381,-1.5121,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;6.3169,-2.0902,0;5.8121,-2.9534,0;6.4961,-2.7743,0;4.9489,-2.4486,0;5.4537,-1.5854,0;3.0258,-2.5077,0;2.1597,-2.5029,0;2.614,2.0125,0;
Duplicates	CHEMBL107931_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p7.sdf