CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189831 (2531963)

Formula C₁₉H₂₂N₄O₂

MW 338.41

InChIKey NNJBTSIDNJHHQH-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.6255

PSA 88.32

MR 100.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.99827

PM7_Total_Energy_ev -3966.84716

PM7_Electronic_Energy_ev -31949.02549

PM7_Dipole_Debye 2.76753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 356.79

PM7_COSMO_Volue_cubic_ang 410.05

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 2.73341619700269

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

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

Canonical_SMILES Cc1ccc(nc1)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)C(=O)N)C(=O)C

InChI 1/C19H22N4O2/c1-11-4-7-18(21-10-11)22-16-8-12(2)23(13(3)24)17-6-5-14(19(20)25)9-15(16)17/h4-7,9-10,12,16H,8H2,1-3H3,(H2,20,25)(H,21,22)/f/h22H,20H2

InChI_3D 1S/C19H22N4O2/c1-11-4-7-18(21-10-11)22-16-8-12(2)23(13(3)24)17-6-5-14(19(20)25)9-15(16)17/h4-7,9-10,12,16H,8H2,1-3H3,(H2,20,25)(H,21,22)/t12-,16+/m0/s1

AuxInfo 1/1/N:17,19,18,2,1,3,4,14,5,6,9,16,13,7,8,15,10,11,12,22,20,23,21,25,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2d6;s3d8;s4;s7;;;s8s14;s14;s9;s13;s16;s6d11;s10s13s16;s12;s11s15;d12;d13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;/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;3.5381,-2.9848,0;2.6125,1.5125,0;-1.732,-.0025,0;3.2421,-1.2752,0;-.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;-1.7328,.4975,0;-2.1647,-.2532,0;3.735,-1.1914,0;

Duplicates CHEMBL5189831

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189831.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189831.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189831.sdf

Formula	C₁₉H₂₂N₄O₂
MW	338.41
InChIKey	NNJBTSIDNJHHQH-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.6255
PSA	88.32
MR	100.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.99827
PM7_Total_Energy_ev	-3966.84716
PM7_Electronic_Energy_ev	-31949.02549
PM7_Dipole_Debye	2.76753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	356.79
PM7_COSMO_Volue_cubic_ang	410.05
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	2.73341619700269
OPENEYE_Name	(2~{S},4~{R})-1-acetyl-2-methyl-4-[(5-methyl-2-pyridyl)amino]-3,4-dihydro-2~{H}-quinoline-6-carboxamide
SMILES	c1cc2c(cc1C(=O)N)C(CC(N2C(=O)C)C)Nc3ccc(cn3)C
Canonical_SMILES	Cc1ccc(nc1)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)C(=O)N)C(=O)C
InChI	1/C19H22N4O2/c1-11-4-7-18(21-10-11)22-16-8-12(2)23(13(3)24)17-6-5-14(19(20)25)9-15(16)17/h4-7,9-10,12,16H,8H2,1-3H3,(H2,20,25)(H,21,22)/f/h22H,20H2
InChI_3D	1S/C19H22N4O2/c1-11-4-7-18(21-10-11)22-16-8-12(2)23(13(3)24)17-6-5-14(19(20)25)9-15(16)17/h4-7,9-10,12,16H,8H2,1-3H3,(H2,20,25)(H,21,22)/t12-,16+/m0/s1
AuxInfo	1/1/N:17,19,18,2,1,3,4,14,5,6,9,16,13,7,8,15,10,11,12,22,20,23,21,25,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2d6;s3d8;s4;s7;;;s8s14;s14;s9;s13;s16;s6d11;s10s13s16;s12;s11s15;d12;d13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;/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;3.5381,-2.9848,0;2.6125,1.5125,0;-1.732,-.0025,0;3.2421,-1.2752,0;-.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;-1.7328,.4975,0;-2.1647,-.2532,0;3.735,-1.1914,0;
Duplicates	CHEMBL5189831
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189831.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189831.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189831.sdf