CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193864_m2 (2536416)

Formula C₂₂H₁₇ClN₂

MW 344.84

InChIKey GABDIMKSEBUIBI-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 5.64

logP 6.6802

PSA 24.92

MR 106.699

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.94744

PM7_Total_Energy_ev -3570.11221

PM7_Electronic_Energy_ev -27587.08523

PM7_Dipole_Debye 3.6633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 369.06

PM7_COSMO_Volue_cubic_ang 405.77

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 3.1252250727046116

OPENEYE_Name 2-(3-chlorophenyl)-~{N}-(p-tolyl)quinolin-4-amine

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

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

InChI 1/C22H17ClN2/c1-15-9-11-18(12-10-15)24-22-14-21(16-5-4-6-17(23)13-16)25-20-8-3-2-7-19(20)22/h2-14H,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H17ClN2/c1-15-9-11-18(12-10-15)24-22-14-21(16-5-4-6-17(23)13-16)25-20-8-3-2-7-19(20)22/h2-14H,1H3,(H,24,25)

AuxInfo 1/1/N:22,1,2,3,5,11,4,8,6,7,9,10,12,13,16,15,20,18,14,17,21,19,25,24,23/E:(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;;d4;s5d12;s6d7;d8s14;s9d10;d13s14;d11s12;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;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;6.0954,2.49,0;5.2221,.9908,0;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;6.0974,1.4848,0;3.4848,1.0014,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;6.5286,2.7396,0;5.2186,.4908,0;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 CHEMBL5193864_m2;CHEMBL5222279

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193864_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193864_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193864_m2.sdf

Formula	C₂₂H₁₇ClN₂
MW	344.84
InChIKey	GABDIMKSEBUIBI-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	5.64
logP	6.6802
PSA	24.92
MR	106.699
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.94744
PM7_Total_Energy_ev	-3570.11221
PM7_Electronic_Energy_ev	-27587.08523
PM7_Dipole_Debye	3.6633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	369.06
PM7_COSMO_Volue_cubic_ang	405.77
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	3.1252250727046116
OPENEYE_Name	2-(3-chlorophenyl)-~{N}-(p-tolyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)c3cccc(c3)Cl)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1cccc(c1)Cl
InChI	1/C22H17ClN2/c1-15-9-11-18(12-10-15)24-22-14-21(16-5-4-6-17(23)13-16)25-20-8-3-2-7-19(20)22/h2-14H,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H17ClN2/c1-15-9-11-18(12-10-15)24-22-14-21(16-5-4-6-17(23)13-16)25-20-8-3-2-7-19(20)22/h2-14H,1H3,(H,24,25)
AuxInfo	1/1/N:22,1,2,3,5,11,4,8,6,7,9,10,12,13,16,15,20,18,14,17,21,19,25,24,23/E:(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;;d4;s5d12;s6d7;d8s14;s9d10;d13s14;d11s12;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;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;6.0954,2.49,0;5.2221,.9908,0;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;6.0974,1.4848,0;3.4848,1.0014,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;6.5286,2.7396,0;5.2186,.4908,0;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	CHEMBL5193864_m2;CHEMBL5222279
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193864_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193864_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193864_m2.sdf