CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197325_m2 (2540191)

Formula C₁₉H₁₈N₂

MW 274.36

InChIKey LAKXFZMORWHQBD-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

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 0

XLogP3 0

XLogP 3.86

logP 5.2372

PSA 24.92

MR 88.7187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.92372

PM7_Total_Energy_ev -2947.65384

PM7_Electronic_Energy_ev -21821.17366

PM7_Dipole_Debye 3.17102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 320.78

PM7_COSMO_Volue_cubic_ang 348.48

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 2.8311809009376274

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

SMILES c1ccc2c(c1)c(cc(n2)C3CC3)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1cc(nc2c1cccc2)C1CC1

InChI 1/C19H18N2/c1-13-6-10-15(11-7-13)20-19-12-18(14-8-9-14)21-17-5-3-2-4-16(17)19/h2-7,10-12,14H,8-9H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H18N2/c1-13-6-10-15(11-7-13)20-19-12-18(14-8-9-14)21-17-5-3-2-4-16(17)19/h2-7,10-12,14H,8-9H2,1H3,(H,20,21)

AuxInfo 1/1/N:19,1,2,3,6,4,5,16,17,7,8,9,11,18,13,10,12,15,14,21,20/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;s9;;s16;s15s16s17;s11;s12d15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s21;/rC:;0,1.0089,0;.8707,-.4993,0;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;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.0165,2.4403,0;5.0005,2.2618,0;4.3535,1.4968,0;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;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;4.0192,2.9403,0;3.5236,2.3563,0;5.4324,2.0099,0;5.1736,2.7308,0;4.6731,1.1123,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;

Duplicates CHEMBL5197325_m2;CHEMBL5222132

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197325_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197325_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197325_m2.sdf

Formula	C₁₉H₁₈N₂
MW	274.36
InChIKey	LAKXFZMORWHQBD-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
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	0
XLogP3	0
XLogP	3.86
logP	5.2372
PSA	24.92
MR	88.7187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.92372
PM7_Total_Energy_ev	-2947.65384
PM7_Electronic_Energy_ev	-21821.17366
PM7_Dipole_Debye	3.17102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	320.78
PM7_COSMO_Volue_cubic_ang	348.48
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	2.8311809009376274
OPENEYE_Name	2-cyclopropyl-~{N}-(p-tolyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)C3CC3)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)C1CC1
InChI	1/C19H18N2/c1-13-6-10-15(11-7-13)20-19-12-18(14-8-9-14)21-17-5-3-2-4-16(17)19/h2-7,10-12,14H,8-9H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H18N2/c1-13-6-10-15(11-7-13)20-19-12-18(14-8-9-14)21-17-5-3-2-4-16(17)19/h2-7,10-12,14H,8-9H2,1H3,(H,20,21)
AuxInfo	1/1/N:19,1,2,3,6,4,5,16,17,7,8,9,11,18,13,10,12,15,14,21,20/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;s9;;s16;s15s16s17;s11;s12d15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s21;/rC:;0,1.0089,0;.8707,-.4993,0;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;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.0165,2.4403,0;5.0005,2.2618,0;4.3535,1.4968,0;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;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;4.0192,2.9403,0;3.5236,2.3563,0;5.4324,2.0099,0;5.1736,2.7308,0;4.6731,1.1123,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5197325_m2;CHEMBL5222132
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197325_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197325_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197325_m2.sdf