CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195456_m2 (2538175)

Formula C₂₃H₂₀N₂

MW 324.42

InChIKey MRVJFLZAEMRHPX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

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 5.32

logP 6.3352

PSA 24.92

MR 106.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.71233

PM7_Total_Energy_ev -3466.71827

PM7_Electronic_Energy_ev -27467.67525

PM7_Dipole_Debye 2.81555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 369.27

PM7_COSMO_Volue_cubic_ang 403.91

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 2.898958470394737

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

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

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

InChI 1/C23H20N2/c1-16-7-11-18(12-8-16)22-15-23(20-5-3-4-6-21(20)25-22)24-19-13-9-17(2)10-14-19/h3-15H,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H20N2/c1-16-7-11-18(12-8-16)22-15-23(20-5-3-4-6-21(20)25-22)24-19-13-9-17(2)10-14-19/h3-15H,1-2H3,(H,24,25)

AuxInfo 1/1/N:22,23,1,2,3,10,6,7,8,9,4,5,11,12,13,16,17,15,19,14,18,21,20,25,24/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d8;s9;;d3;s4d5;s6d7;s8d9;d10s14;s11d12;d13s14;s13s15;s16;s17;s18d21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s25;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9948,0;6.0886,1.4876,0;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;1.7371,0,0;4.3535,1.4968,0;6.0999,2.4927,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.9686,2.988,0;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;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4948,0;6.5195,1.234,0;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;6.7209,3.4224,0;7.2162,2.5537,0;7.4029,3.2357,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;

Duplicates CHEMBL5195456_m2;CHEMBL5222349

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195456_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195456_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195456_m2.sdf

Formula	C₂₃H₂₀N₂
MW	324.42
InChIKey	MRVJFLZAEMRHPX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
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	5.32
logP	6.3352
PSA	24.92
MR	106.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.71233
PM7_Total_Energy_ev	-3466.71827
PM7_Electronic_Energy_ev	-27467.67525
PM7_Dipole_Debye	2.81555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	369.27
PM7_COSMO_Volue_cubic_ang	403.91
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	2.898958470394737
OPENEYE_Name	~{N},2-bis(p-tolyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)C)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1ccc(cc1)C
InChI	1/C23H20N2/c1-16-7-11-18(12-8-16)22-15-23(20-5-3-4-6-21(20)25-22)24-19-13-9-17(2)10-14-19/h3-15H,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H20N2/c1-16-7-11-18(12-8-16)22-15-23(20-5-3-4-6-21(20)25-22)24-19-13-9-17(2)10-14-19/h3-15H,1-2H3,(H,24,25)
AuxInfo	1/1/N:22,23,1,2,3,10,6,7,8,9,4,5,11,12,13,16,17,15,19,14,18,21,20,25,24/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d8;s9;;d3;s4d5;s6d7;s8d9;d10s14;s11d12;d13s14;s13s15;s16;s17;s18d21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s25;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9948,0;6.0886,1.4876,0;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;1.7371,0,0;4.3535,1.4968,0;6.0999,2.4927,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.9686,2.988,0;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;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4948,0;6.5195,1.234,0;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;6.7209,3.4224,0;7.2162,2.5537,0;7.4029,3.2357,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5195456_m2;CHEMBL5222349
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195456_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195456_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195456_m2.sdf