CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196474 (2539263)

Formula C₁₅H₁₁FN₂

MW 238.27

InChIKey LTQCZPPCSVOBLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.1905

PSA 24.92

MR 71.2447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.49395

PM7_Total_Energy_ev -2827.84986

PM7_Electronic_Energy_ev -17110.15909

PM7_Dipole_Debye 2.04563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 262.85

PM7_COSMO_Volue_cubic_ang 279.05

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 3.206992800869329

OPENEYE_Name ~{N}-(3-fluorophenyl)quinolin-3-amine

SMILES c1ccc2c(c1)cc(cn2)Nc3cccc(c3)F

Canonical_SMILES Fc1cccc(c1)Nc1cnc2c(c1)cccc2

InChI 1/C15H11FN2/c16-12-5-3-6-13(9-12)18-14-8-11-4-1-2-7-15(11)17-10-14/h1-10,18H

InChI_3D 1S/C15H11FN2/c16-12-5-3-6-13(9-12)18-14-8-11-4-1-2-7-15(11)17-10-14/h1-10,18H

AuxInfo 1/0/N:1,2,3,4,7,6,5,8,9,10,11,15,13,14,12,18,16,17/rA:29nCCCCCCCCCCCCCCCNNFHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s8;d5s11;s6d9;d8s10;d7s9;d10s12;s13s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:;0,1.0089,0;5.1951,-3.7683,0;.8707,-.4993,0;.8707,1.5185,0;5.1964,-2.7682,0;4.3225,-4.2672,0;2.6039,-.5053,0;3.4613,-2.7611,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.3339,-2.2621,0;3.4805,-.0073,0;3.4512,-3.7662,0;2.6125,1.5125,0;4.3437,-.5122,0;2.5831,-4.2626,0;-.4326,-.2506,0;-.4338,1.2576,0;5.6275,-4.0194,0;.8712,-.9993,0;.8707,2.0185,0;5.6304,-2.5201,0;4.3219,-4.7672,0;2.6011,-1.0053,0;3.03,-2.508,0;3.9191,1.2491,0;4.7781,-.2646,0;

Duplicates CHEMBL5196474

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196474.sdf

Formula	C₁₅H₁₁FN₂
MW	238.27
InChIKey	LTQCZPPCSVOBLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.1905
PSA	24.92
MR	71.2447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.49395
PM7_Total_Energy_ev	-2827.84986
PM7_Electronic_Energy_ev	-17110.15909
PM7_Dipole_Debye	2.04563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	262.85
PM7_COSMO_Volue_cubic_ang	279.05
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	3.206992800869329
OPENEYE_Name	~{N}-(3-fluorophenyl)quinolin-3-amine
SMILES	c1ccc2c(c1)cc(cn2)Nc3cccc(c3)F
Canonical_SMILES	Fc1cccc(c1)Nc1cnc2c(c1)cccc2
InChI	1/C15H11FN2/c16-12-5-3-6-13(9-12)18-14-8-11-4-1-2-7-15(11)17-10-14/h1-10,18H
InChI_3D	1S/C15H11FN2/c16-12-5-3-6-13(9-12)18-14-8-11-4-1-2-7-15(11)17-10-14/h1-10,18H
AuxInfo	1/0/N:1,2,3,4,7,6,5,8,9,10,11,15,13,14,12,18,16,17/rA:29nCCCCCCCCCCCCCCCNNFHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s8;d5s11;s6d9;d8s10;d7s9;d10s12;s13s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:;0,1.0089,0;5.1951,-3.7683,0;.8707,-.4993,0;.8707,1.5185,0;5.1964,-2.7682,0;4.3225,-4.2672,0;2.6039,-.5053,0;3.4613,-2.7611,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.3339,-2.2621,0;3.4805,-.0073,0;3.4512,-3.7662,0;2.6125,1.5125,0;4.3437,-.5122,0;2.5831,-4.2626,0;-.4326,-.2506,0;-.4338,1.2576,0;5.6275,-4.0194,0;.8712,-.9993,0;.8707,2.0185,0;5.6304,-2.5201,0;4.3219,-4.7672,0;2.6011,-1.0053,0;3.03,-2.508,0;3.9191,1.2491,0;4.7781,-.2646,0;
Duplicates	CHEMBL5196474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196474.sdf