CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199503_m2 (2542475)

Formula C₂₂H₁₈N₂

MW 310.4

InChIKey KFEZTAXVFURMTG-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

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 5.02

logP 6.0268

PSA 24.92

MR 101.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.46449

PM7_Total_Energy_ev -3316.5606

PM7_Electronic_Energy_ev -25637.60449

PM7_Dipole_Debye 3.16162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 350.56

PM7_COSMO_Volue_cubic_ang 384.11

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 2.955507380200467

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

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1ccccc1

InChI 1/C22H18N2/c1-16-11-13-18(14-12-16)23-22-15-21(17-7-3-2-4-8-17)24-20-10-6-5-9-19(20)22/h2-15H,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H18N2/c1-16-11-13-18(14-12-16)23-22-15-21(17-7-3-2-4-8-17)24-20-10-6-5-9-19(20)22/h2-15H,1H3,(H,23,24)

AuxInfo 1/1/N:22,1,3,4,2,5,7,8,6,11,9,10,12,13,14,17,16,19,15,18,21,20,24,23/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d11s15;s12d13;d14s15;s14s16;s17;s18d21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s24;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;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;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;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;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;

Duplicates CHEMBL5199503_m2;CHEMBL5222569

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199503_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199503_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199503_m2.sdf

Formula	C₂₂H₁₈N₂
MW	310.4
InChIKey	KFEZTAXVFURMTG-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
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	5.02
logP	6.0268
PSA	24.92
MR	101.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.46449
PM7_Total_Energy_ev	-3316.5606
PM7_Electronic_Energy_ev	-25637.60449
PM7_Dipole_Debye	3.16162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	350.56
PM7_COSMO_Volue_cubic_ang	384.11
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	2.955507380200467
OPENEYE_Name	2-phenyl-~{N}-(p-tolyl)quinolin-4-amine
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1ccccc1
InChI	1/C22H18N2/c1-16-11-13-18(14-12-16)23-22-15-21(17-7-3-2-4-8-17)24-20-10-6-5-9-19(20)22/h2-15H,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H18N2/c1-16-11-13-18(14-12-16)23-22-15-21(17-7-3-2-4-8-17)24-20-10-6-5-9-19(20)22/h2-15H,1H3,(H,23,24)
AuxInfo	1/1/N:22,1,3,4,2,5,7,8,6,11,9,10,12,13,14,17,16,19,15,18,21,20,24,23/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d11s15;s12d13;d14s15;s14s16;s17;s18d21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s24;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;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;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;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;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5199503_m2;CHEMBL5222569
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199503_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199503_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199503_m2.sdf