CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189960_m2 (2532108)

Formula C₂₃H₂₀N₂O

MW 340.42

InChIKey LZXOHHMBMFDSTJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 6.0354

PSA 34.15

MR 108.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.01575

PM7_Total_Energy_ev -3761.50672

PM7_Electronic_Energy_ev -29552.51361

PM7_Dipole_Debye 1.90553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 380.18

PM7_COSMO_Volue_cubic_ang 416.24

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 2.886274517189426

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

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

Canonical_SMILES COc1ccc(cc1)c1cc(Nc2ccc(cc2)C)c2c(n1)cccc2

InChI 1/C23H20N2O/c1-16-7-11-18(12-8-16)24-23-15-22(17-9-13-19(26-2)14-10-17)25-21-6-4-3-5-20(21)23/h3-15H,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H20N2O/c1-16-7-11-18(12-8-16)24-23-15-22(17-9-13-19(26-2)14-10-17)25-21-6-4-3-5-20(21)23/h3-15H,1-2H3,(H,24,25)

AuxInfo 1/1/N:22,23,1,2,3,8,6,7,4,5,9,10,11,12,13,16,15,18,20,14,17,21,19,25,24,26/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d6;s7;d4;s5;;d3;s4d5;s6d7;d8s14;s9d10;d13s14;s11d12;s13s15;s16;;s17d21;s18s19;s20s23;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;5.8529,-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;6.9739,3.988,0;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;7.4739,3.9854,0;6.4739,3.9907,0;6.9766,4.488,0;2.1639,-1.7529,0;

Duplicates CHEMBL5189960_m2;CHEMBL5221938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189960_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189960_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189960_m2.sdf

Formula	C₂₃H₂₀N₂O
MW	340.42
InChIKey	LZXOHHMBMFDSTJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	6.0354
PSA	34.15
MR	108.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.01575
PM7_Total_Energy_ev	-3761.50672
PM7_Electronic_Energy_ev	-29552.51361
PM7_Dipole_Debye	1.90553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	380.18
PM7_COSMO_Volue_cubic_ang	416.24
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	2.886274517189426
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-(p-tolyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OC)Nc4ccc(cc4)C
Canonical_SMILES	COc1ccc(cc1)c1cc(Nc2ccc(cc2)C)c2c(n1)cccc2
InChI	1/C23H20N2O/c1-16-7-11-18(12-8-16)24-23-15-22(17-9-13-19(26-2)14-10-17)25-21-6-4-3-5-20(21)23/h3-15H,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H20N2O/c1-16-7-11-18(12-8-16)24-23-15-22(17-9-13-19(26-2)14-10-17)25-21-6-4-3-5-20(21)23/h3-15H,1-2H3,(H,24,25)
AuxInfo	1/1/N:22,23,1,2,3,8,6,7,4,5,9,10,11,12,13,16,15,18,20,14,17,21,19,25,24,26/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d6;s7;d4;s5;;d3;s4d5;s6d7;d8s14;s9d10;d13s14;s11d12;s13s15;s16;;s17d21;s18s19;s20s23;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;5.8529,-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;6.9739,3.988,0;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;7.4739,3.9854,0;6.4739,3.9907,0;6.9766,4.488,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5189960_m2;CHEMBL5221938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189960_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189960_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189960_m2.sdf