CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186647 (2528511)

Formula C₂₁H₂₆N₄O₂

MW 366.46

InChIKey MAAPFGOHCMUOKM-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.9669

PSA 74.33

MR 110.448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.76403

PM7_Total_Energy_ev -4266.57293

PM7_Electronic_Energy_ev -36096.28139

PM7_Dipole_Debye 3.6794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 395.88

PM7_COSMO_Volue_cubic_ang 454.09

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.6486548403446526

OPENEYE_Name (2~{S},4~{R})-1-acetyl-~{N}-ethyl-2-methyl-4-[(5-methyl-2-pyridyl)amino]-3,4-dihydro-2~{H}-quinoline-6-carboxamide

SMILES c1cc2c(cc1C(=O)NCC)C(CC(N2C(=O)C)C)Nc3ccc(cn3)C

Canonical_SMILES CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(cn1)C)C[C@@H](N2C(=O)C)C

InChI 1/C21H26N4O2/c1-5-22-21(27)16-7-8-19-17(11-16)18(10-14(3)25(19)15(4)26)24-20-9-6-13(2)12-23-20/h6-9,11-12,14,18H,5,10H2,1-4H3,(H,22,27)(H,23,24)/f/h22,24H

InChI_3D 1S/C21H26N4O2/c1-5-22-21(27)16-7-8-19-17(11-16)18(10-14(3)25(19)15(4)26)24-20-9-6-13(2)12-23-20/h6-9,11-12,14,18H,5,10H2,1-4H3,(H,22,27)(H,23,24)/t14-,18+/m0/s1

AuxInfo 1/1/N:20,17,19,18,21,2,1,3,4,14,5,6,9,16,13,7,8,15,10,11,12,25,22,24,23,27,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2d6;s3d8;s4;s7;;;s8s14;s14;s9;s13;s16;;s20;s6d11;s10s13s16;s11s15;s12s21;d12;d13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:0,1.0089,0;1.5552,-3.3161,0;.8707,1.5185,0;1.9029,-2.3785,0;.8707,-.4993,0;3.1803,-3.9241,0;;1.7371,0,0;2.1888,-4.0897,0;1.7414,1.0089,0;2.8944,-2.2128,0;-.8653,-.5013,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;1.837,-5.0258,0;3.4829,3.01,0;5.2067,.6889,0;-3.4626,-1.0051,0;-2.5973,-.5038,0;3.5381,-2.9848,0;2.6125,1.5125,0;3.2421,-1.2752,0;-1.732,-.0025,0;-.8638,-1.5013,0;1.7508,3.015,0;-.4338,1.2576,0;1.062,-3.3985,0;.8707,2.0185,0;1.5844,-1.993,0;.8712,-.9993,0;3.4971,-4.3109,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;2.305,-5.2017,0;1.369,-4.8499,0;1.6611,-5.4939,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2557,0;-2.3467,-.9365,0;-2.848,-.0712,0;3.735,-1.1914,0;-1.7328,.4975,0;

Duplicates CHEMBL5186647

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186647.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186647.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186647.sdf

Formula	C₂₁H₂₆N₄O₂
MW	366.46
InChIKey	MAAPFGOHCMUOKM-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.9669
PSA	74.33
MR	110.448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.76403
PM7_Total_Energy_ev	-4266.57293
PM7_Electronic_Energy_ev	-36096.28139
PM7_Dipole_Debye	3.6794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	395.88
PM7_COSMO_Volue_cubic_ang	454.09
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.6486548403446526
OPENEYE_Name	(2~{S},4~{R})-1-acetyl-~{N}-ethyl-2-methyl-4-[(5-methyl-2-pyridyl)amino]-3,4-dihydro-2~{H}-quinoline-6-carboxamide
SMILES	c1cc2c(cc1C(=O)NCC)C(CC(N2C(=O)C)C)Nc3ccc(cn3)C
Canonical_SMILES	CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(cn1)C)C[C@@H](N2C(=O)C)C
InChI	1/C21H26N4O2/c1-5-22-21(27)16-7-8-19-17(11-16)18(10-14(3)25(19)15(4)26)24-20-9-6-13(2)12-23-20/h6-9,11-12,14,18H,5,10H2,1-4H3,(H,22,27)(H,23,24)/f/h22,24H
InChI_3D	1S/C21H26N4O2/c1-5-22-21(27)16-7-8-19-17(11-16)18(10-14(3)25(19)15(4)26)24-20-9-6-13(2)12-23-20/h6-9,11-12,14,18H,5,10H2,1-4H3,(H,22,27)(H,23,24)/t14-,18+/m0/s1
AuxInfo	1/1/N:20,17,19,18,21,2,1,3,4,14,5,6,9,16,13,7,8,15,10,11,12,25,22,24,23,27,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2d6;s3d8;s4;s7;;;s8s14;s14;s9;s13;s16;;s20;s6d11;s10s13s16;s11s15;s12s21;d12;d13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:0,1.0089,0;1.5552,-3.3161,0;.8707,1.5185,0;1.9029,-2.3785,0;.8707,-.4993,0;3.1803,-3.9241,0;;1.7371,0,0;2.1888,-4.0897,0;1.7414,1.0089,0;2.8944,-2.2128,0;-.8653,-.5013,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;1.837,-5.0258,0;3.4829,3.01,0;5.2067,.6889,0;-3.4626,-1.0051,0;-2.5973,-.5038,0;3.5381,-2.9848,0;2.6125,1.5125,0;3.2421,-1.2752,0;-1.732,-.0025,0;-.8638,-1.5013,0;1.7508,3.015,0;-.4338,1.2576,0;1.062,-3.3985,0;.8707,2.0185,0;1.5844,-1.993,0;.8712,-.9993,0;3.4971,-4.3109,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;2.305,-5.2017,0;1.369,-4.8499,0;1.6611,-5.4939,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2557,0;-2.3467,-.9365,0;-2.848,-.0712,0;3.735,-1.1914,0;-1.7328,.4975,0;
Duplicates	CHEMBL5186647
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186647.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186647.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186647.sdf