CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197811_m2 (2540708)

Formula C₁₆H₁₄N₂

MW 234.3

InChIKey SROJXUIEUGMDRM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

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 3.22

logP 4.3598

PSA 24.92

MR 76.2527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.73715

PM7_Total_Energy_ev -2525.86395

PM7_Electronic_Energy_ev -16864.01315

PM7_Dipole_Debye 3.67864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 272.54

PM7_COSMO_Volue_cubic_ang 287.68

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 2.9251415917143637

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

SMILES c1ccc2c(c1)c(ccn2)Nc3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)Nc1ccnc2c1cccc2

InChI 1/C16H14N2/c1-12-6-8-13(9-7-12)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C16H14N2/c1-12-6-8-13(9-7-12)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)

AuxInfo 1/1/N:16,1,2,3,6,4,5,7,8,9,10,12,14,11,13,15,17,18/E:(6,7)(8,9)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;d6s11;s7d8;d9s11;s12;d10s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s18;/rC:;0,1.0089,0;.8707,-.4993,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9121,-.2597,0;3.9191,1.2491,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;

Duplicates CHEMBL5197811_m2;CHEMBL5222411

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197811_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197811_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197811_m2.sdf

Formula	C₁₆H₁₄N₂
MW	234.3
InChIKey	SROJXUIEUGMDRM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
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	3.22
logP	4.3598
PSA	24.92
MR	76.2527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.73715
PM7_Total_Energy_ev	-2525.86395
PM7_Electronic_Energy_ev	-16864.01315
PM7_Dipole_Debye	3.67864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	272.54
PM7_COSMO_Volue_cubic_ang	287.68
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	2.9251415917143637
OPENEYE_Name	~{N}-(p-tolyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(ccn2)Nc3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)Nc1ccnc2c1cccc2
InChI	1/C16H14N2/c1-12-6-8-13(9-7-12)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C16H14N2/c1-12-6-8-13(9-7-12)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)
AuxInfo	1/1/N:16,1,2,3,6,4,5,7,8,9,10,12,14,11,13,15,17,18/E:(6,7)(8,9)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;d6s11;s7d8;d9s11;s12;d10s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s18;/rC:;0,1.0089,0;.8707,-.4993,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9121,-.2597,0;3.9191,1.2491,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5197811_m2;CHEMBL5222411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197811_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197811_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197811_m2.sdf