CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194720 (2537354)

Formula C₁₈H₁₉ClN₄O₂

MW 358.83

InChIKey ARPOIMNRYOLMEZ-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

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 2.1

logP 3.9705

PSA 88.32

MR 100.784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.98009

PM7_Total_Energy_ev -4070.21502

PM7_Electronic_Energy_ev -31893.01797

PM7_Dipole_Debye 5.53053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 357.32

PM7_COSMO_Volue_cubic_ang 412.68

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.944574489287494

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

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

Canonical_SMILES Clc1ccc(nc1)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)C(=O)N)C(=O)C

InChI 1/C18H19ClN4O2/c1-10-7-15(22-17-6-4-13(19)9-21-17)14-8-12(18(20)25)3-5-16(14)23(10)11(2)24/h3-6,8-10,15H,7H2,1-2H3,(H2,20,25)(H,21,22)/f/h22H,20H2

InChI_3D 1S/C18H19ClN4O2/c1-10-7-15(22-17-6-4-13(19)9-21-17)14-8-12(18(20)25)3-5-16(14)23(10)11(2)24/h3-6,8-10,15H,7H2,1-2H3,(H2,20,25)(H,21,22)/t10-,15+/m0/s1

AuxInfo 1/1/N:18,17,1,3,2,4,14,5,6,16,13,7,10,8,15,9,11,12,25,21,19,22,20,24,23/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4;s7;;;s8s14;s14;s13;s16;s6d11;s9s13s16;s12;s11s15;d12;d13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;/rC:0,1.0089,0;.8707,1.5185,0;2.0338,-3.8935,0;2.3815,-2.9559,0;.8707,-.4993,0;3.6589,-4.5015,0;;1.7371,0,0;1.7414,1.0089,0;2.6674,-4.6672,0;3.373,-2.7903,0;-.8653,-.5013,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4829,3.01,0;5.2067,.6889,0;4.0167,-3.5622,0;2.6125,1.5125,0;-1.732,-.0025,0;3.7207,-1.8526,0;-.8638,-1.5013,0;1.7508,3.015,0;2.3156,-5.6033,0;-.4338,1.2576,0;.8707,2.0185,0;1.5406,-3.9759,0;2.063,-2.5705,0;.8712,-.9993,0;3.9757,-4.8884,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;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;4.2136,-1.7688,0;

Duplicates CHEMBL5194720

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194720.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194720.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194720.sdf

Formula	C₁₈H₁₉ClN₄O₂
MW	358.83
InChIKey	ARPOIMNRYOLMEZ-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
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	2.1
logP	3.9705
PSA	88.32
MR	100.784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.98009
PM7_Total_Energy_ev	-4070.21502
PM7_Electronic_Energy_ev	-31893.01797
PM7_Dipole_Debye	5.53053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	357.32
PM7_COSMO_Volue_cubic_ang	412.68
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.944574489287494
OPENEYE_Name	(2~{S},4~{R})-1-acetyl-4-[(5-chloro-2-pyridyl)amino]-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carboxamide
SMILES	c1cc2c(cc1C(=O)N)C(CC(N2C(=O)C)C)Nc3ccc(cn3)Cl
Canonical_SMILES	Clc1ccc(nc1)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)C(=O)N)C(=O)C
InChI	1/C18H19ClN4O2/c1-10-7-15(22-17-6-4-13(19)9-21-17)14-8-12(18(20)25)3-5-16(14)23(10)11(2)24/h3-6,8-10,15H,7H2,1-2H3,(H2,20,25)(H,21,22)/f/h22H,20H2
InChI_3D	1S/C18H19ClN4O2/c1-10-7-15(22-17-6-4-13(19)9-21-17)14-8-12(18(20)25)3-5-16(14)23(10)11(2)24/h3-6,8-10,15H,7H2,1-2H3,(H2,20,25)(H,21,22)/t10-,15+/m0/s1
AuxInfo	1/1/N:18,17,1,3,2,4,14,5,6,16,13,7,10,8,15,9,11,12,25,21,19,22,20,24,23/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4;s7;;;s8s14;s14;s13;s16;s6d11;s9s13s16;s12;s11s15;d12;d13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;/rC:0,1.0089,0;.8707,1.5185,0;2.0338,-3.8935,0;2.3815,-2.9559,0;.8707,-.4993,0;3.6589,-4.5015,0;;1.7371,0,0;1.7414,1.0089,0;2.6674,-4.6672,0;3.373,-2.7903,0;-.8653,-.5013,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4829,3.01,0;5.2067,.6889,0;4.0167,-3.5622,0;2.6125,1.5125,0;-1.732,-.0025,0;3.7207,-1.8526,0;-.8638,-1.5013,0;1.7508,3.015,0;2.3156,-5.6033,0;-.4338,1.2576,0;.8707,2.0185,0;1.5406,-3.9759,0;2.063,-2.5705,0;.8712,-.9993,0;3.9757,-4.8884,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;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;4.2136,-1.7688,0;
Duplicates	CHEMBL5194720
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194720.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194720.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194720.sdf