CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197303_m2 (2540166)

Formula C₂₃H₂₀N₂

MW 324.42

InChIKey FUXSQEUCFBALIT-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 89.94949

PM7_Total_Energy_ev -3466.70083

PM7_Electronic_Energy_ev -27636.92478

PM7_Dipole_Debye 3.29437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 368.81

PM7_COSMO_Volue_cubic_ang 403.41

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 2.9266338820301785

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

SMILES c1ccc2c(c1)c(cc(n2)c3cccc(c3)C)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1cccc(c1)C

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

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

AuxInfo 1/1/N:22,23,1,2,3,6,5,4,9,7,8,10,11,12,13,16,17,15,19,14,18,21,20,25,24/E:(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;;d4;s5d12;s7d8;d6s12;d9s14;s10d11;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;6.0884,1.485,0;.8707,-.4993,0;5.2176,.9934,0;6.0953,2.4902,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;4.3603,2.502,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;5.8444,-3.4036,0;5.2312,3.0038,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.7076,-3.9084,0;5.238,4.0037,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5194,1.2314,0;.8712,-.9993,0;5.2142,.4934,0;6.5307,2.736,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9282,2.7536,0;3.9121,-.2597,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;5.738,4.0003,0;4.738,4.0071,0;5.2414,4.5037,0;2.1639,-1.7529,0;

Duplicates CHEMBL5197303_m2;CHEMBL5222435

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197303_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197303_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197303_m2.sdf

Formula	C₂₃H₂₀N₂
MW	324.42
InChIKey	FUXSQEUCFBALIT-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	89.94949
PM7_Total_Energy_ev	-3466.70083
PM7_Electronic_Energy_ev	-27636.92478
PM7_Dipole_Debye	3.29437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	368.81
PM7_COSMO_Volue_cubic_ang	403.41
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	2.9266338820301785
OPENEYE_Name	2-(m-tolyl)-~{N}-(p-tolyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)c3cccc(c3)C)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1cccc(c1)C
InChI	1/C23H20N2/c1-16-10-12-19(13-11-16)24-23-15-22(18-7-5-6-17(2)14-18)25-21-9-4-3-8-20(21)23/h3-15H,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H20N2/c1-16-10-12-19(13-11-16)24-23-15-22(18-7-5-6-17(2)14-18)25-21-9-4-3-8-20(21)23/h3-15H,1-2H3,(H,24,25)
AuxInfo	1/1/N:22,23,1,2,3,6,5,4,9,7,8,10,11,12,13,16,17,15,19,14,18,21,20,25,24/E:(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;;d4;s5d12;s7d8;d6s12;d9s14;s10d11;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;6.0884,1.485,0;.8707,-.4993,0;5.2176,.9934,0;6.0953,2.4902,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;4.3603,2.502,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;5.8444,-3.4036,0;5.2312,3.0038,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.7076,-3.9084,0;5.238,4.0037,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5194,1.2314,0;.8712,-.9993,0;5.2142,.4934,0;6.5307,2.736,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9282,2.7536,0;3.9121,-.2597,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;5.738,4.0003,0;4.738,4.0071,0;5.2414,4.5037,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5197303_m2;CHEMBL5222435
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197303_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197303_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197303_m2.sdf