CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198616 (2541541)

Formula C₁₅H₁₁FN₂

MW 238.27

InChIKey BQPCZLPRXKKEJE-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 40.61412

PM7_Total_Energy_ev -2827.80249

PM7_Electronic_Energy_ev -16986.22493

PM7_Dipole_Debye 0.82991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 262.92

PM7_COSMO_Volue_cubic_ang 279.41

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.272

PM7_Global_Hardness_ev 3.636

PM7_Global_Softness_ev 0.27502750275027504

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.909

PM7_Electrophilicity_ev 3.2040606435643566

OPENEYE_Name ~{N}-(4-fluorophenyl)quinolin-3-amine

SMILES c1ccc2c(c1)cc(cn2)Nc3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)Nc1cnc2c(c1)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,11,15,13,14,12,18,16,17/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCCCCNNFHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s11;s5d6;d9s10;s7d8;d10s12;s13s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.1986,-2.7645,0;3.4636,-2.7547,0;5.1929,-3.7697,0;3.458,-3.7599,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.3339,-2.2621,0;3.4805,-.0073,0;4.3226,-4.2725,0;2.6125,1.5125,0;4.3437,-.5122,0;4.317,-5.2725,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.6326,-2.5163,0;3.0324,-2.5017,0;5.6253,-4.0208,0;3.0228,-4.0062,0;2.6011,-1.0053,0;3.9191,1.2491,0;4.7781,-.2646,0;

Duplicates CHEMBL5198616

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198616.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198616.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198616.sdf

Formula	C₁₅H₁₁FN₂
MW	238.27
InChIKey	BQPCZLPRXKKEJE-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	40.61412
PM7_Total_Energy_ev	-2827.80249
PM7_Electronic_Energy_ev	-16986.22493
PM7_Dipole_Debye	0.82991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	262.92
PM7_COSMO_Volue_cubic_ang	279.41
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.272
PM7_Global_Hardness_ev	3.636
PM7_Global_Softness_ev	0.27502750275027504
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.909
PM7_Electrophilicity_ev	3.2040606435643566
OPENEYE_Name	~{N}-(4-fluorophenyl)quinolin-3-amine
SMILES	c1ccc2c(c1)cc(cn2)Nc3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)Nc1cnc2c(c1)cccc2
InChI	1/C15H11FN2/c16-12-5-7-13(8-6-12)18-14-9-11-3-1-2-4-15(11)17-10-14/h1-10,18H
InChI_3D	1S/C15H11FN2/c16-12-5-7-13(8-6-12)18-14-9-11-3-1-2-4-15(11)17-10-14/h1-10,18H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,11,15,13,14,12,18,16,17/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCCCCNNFHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s11;s5d6;d9s10;s7d8;d10s12;s13s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.1986,-2.7645,0;3.4636,-2.7547,0;5.1929,-3.7697,0;3.458,-3.7599,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.3339,-2.2621,0;3.4805,-.0073,0;4.3226,-4.2725,0;2.6125,1.5125,0;4.3437,-.5122,0;4.317,-5.2725,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.6326,-2.5163,0;3.0324,-2.5017,0;5.6253,-4.0208,0;3.0228,-4.0062,0;2.6011,-1.0053,0;3.9191,1.2491,0;4.7781,-.2646,0;
Duplicates	CHEMBL5198616
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198616.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198616.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198616.sdf