CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107931_p0 (8492)

Formula C₁₃H₁₃FN₂O₂

MW 248.26

InChIKey IUZLUPKKYDAWNH-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.0224

PSA 65.21

MR 67.1579

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.59161

PM7_Total_Energy_ev -3200.9474

PM7_Electronic_Energy_ev -20041.71547

PM7_Dipole_Debye 4.12421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 262.25

PM7_COSMO_Volue_cubic_ang 280.16

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 3.1688690689920493

OPENEYE_Name ethyl 4-amino-5-fluoro-2-methyl-quinoline-3-carboxylate

SMILES c1cc2c(c(c(c(n2)C)C(=O)OCC)N)c(c1)F

Canonical_SMILES CCOC(=O)c1c(C)nc2c(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)/f/h15H2

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)

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:31nCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL107931_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p0.sdf

Formula	C₁₃H₁₃FN₂O₂
MW	248.26
InChIKey	IUZLUPKKYDAWNH-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.0224
PSA	65.21
MR	67.1579
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.59161
PM7_Total_Energy_ev	-3200.9474
PM7_Electronic_Energy_ev	-20041.71547
PM7_Dipole_Debye	4.12421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	262.25
PM7_COSMO_Volue_cubic_ang	280.16
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	3.1688690689920493
OPENEYE_Name	ethyl 4-amino-5-fluoro-2-methyl-quinoline-3-carboxylate
SMILES	c1cc2c(c(c(c(n2)C)C(=O)OCC)N)c(c1)F
Canonical_SMILES	CCOC(=O)c1c(C)nc2c(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)/f/h15H2
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)
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:31nCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL107931_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107931_p0.sdf