CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198834_m2 (2541774)

Formula C₂₂H₁₇FN₂

MW 328.39

InChIKey LJKQGLXOBMAGHJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5.16

logP 6.1659

PSA 24.92

MR 101.647

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.14332

PM7_Total_Energy_ev -3768.79157

PM7_Electronic_Energy_ev -27776.1499

PM7_Dipole_Debye 4.59756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 358.3

PM7_COSMO_Volue_cubic_ang 394.26

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 3.104084320341551

OPENEYE_Name 2-(4-fluorophenyl)-~{N}-(p-tolyl)quinolin-4-amine

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(cc3)F)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1ccc(cc1)F

InChI 1/C22H17FN2/c1-15-6-12-18(13-7-15)24-22-14-21(16-8-10-17(23)11-9-16)25-20-5-3-2-4-19(20)22/h2-14H,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H17FN2/c1-15-6-12-18(13-7-15)24-22-14-21(16-8-10-17(23)11-9-16)25-20-5-3-2-4-19(20)22/h2-14H,1H3,(H,24,25)

AuxInfo 1/1/N:22,1,2,3,8,6,7,4,5,11,12,9,10,13,16,15,20,18,14,17,21,19,25,24,23/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d6;s7;d4;s5;;d3;s4d5;s6d7;d8s14;s9d10;d13s14;s11d12;s13s15;s16;s17d21;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s24;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2291,2.9948,0;6.0886,1.4876,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;6.0999,2.4927,0;3.4848,1.0014,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9686,2.988,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;

Duplicates CHEMBL5198834_m2;CHEMBL5222358

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198834_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198834_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198834_m2.sdf

Formula	C₂₂H₁₇FN₂
MW	328.39
InChIKey	LJKQGLXOBMAGHJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5.16
logP	6.1659
PSA	24.92
MR	101.647
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.14332
PM7_Total_Energy_ev	-3768.79157
PM7_Electronic_Energy_ev	-27776.1499
PM7_Dipole_Debye	4.59756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	358.3
PM7_COSMO_Volue_cubic_ang	394.26
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	3.104084320341551
OPENEYE_Name	2-(4-fluorophenyl)-~{N}-(p-tolyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)F)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1ccc(cc1)F
InChI	1/C22H17FN2/c1-15-6-12-18(13-7-15)24-22-14-21(16-8-10-17(23)11-9-16)25-20-5-3-2-4-19(20)22/h2-14H,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H17FN2/c1-15-6-12-18(13-7-15)24-22-14-21(16-8-10-17(23)11-9-16)25-20-5-3-2-4-19(20)22/h2-14H,1H3,(H,24,25)
AuxInfo	1/1/N:22,1,2,3,8,6,7,4,5,11,12,9,10,13,16,15,20,18,14,17,21,19,25,24,23/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d6;s7;d4;s5;;d3;s4d5;s6d7;d8s14;s9d10;d13s14;s11d12;s13s15;s16;s17d21;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s24;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2291,2.9948,0;6.0886,1.4876,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;6.0999,2.4927,0;3.4848,1.0014,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9686,2.988,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5198834_m2;CHEMBL5222358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198834_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198834_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198834_m2.sdf