CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194723 (2537358)

Formula C₁₉H₂₂ClN₅O₂

MW 387.87

InChIKey OUPJXFZVMIIGSN-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.7069

PSA 87.22

MR 108.287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.15223

PM7_Total_Energy_ev -4419.60599

PM7_Electronic_Energy_ev -36168.15201

PM7_Dipole_Debye 4.17573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 394.15

PM7_COSMO_Volue_cubic_ang 450.78

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.9585634906447384

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

SMILES c1cc2c(cc1C(=O)NCC)C(CC(N2C(=O)C)C)Nc3ncc(cn3)Cl

Canonical_SMILES CCNC(=O)c1ccc2c(c1)[C@H](Nc1ncc(cn1)Cl)C[C@@H](N2C(=O)C)C

InChI 1/C19H22ClN5O2/c1-4-21-18(27)13-5-6-17-15(8-13)16(7-11(2)25(17)12(3)26)24-19-22-9-14(20)10-23-19/h5-6,8-11,16H,4,7H2,1-3H3,(H,21,27)(H,22,23,24)/f/h21,24H

InChI_3D 1S/C19H22ClN5O2/c1-4-21-18(27)13-5-6-17-15(8-13)16(7-11(2)25(17)12(3)26)24-19-22-9-14(20)10-23-19/h5-6,8-11,16H,4,7H2,1-3H3,(H,21,27)(H,22,23,24)/t11-,16+/m0/s1

AuxInfo 1/1/N:18,17,16,19,1,2,13,3,4,5,15,12,6,9,7,14,8,11,10,27,24,20,21,23,22,26,25/E:(9,10)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s5;;s6;;;s7s13;s13;s12;s15;;s18;s4d10;d5s10;s8s12s15;s10s14;s11s19;d11;d12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.0405,-3.9012,0;3.669,-4.4999,0;;1.7371,0,0;1.7414,1.0089,0;2.6842,-4.6732,0;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;-3.4626,-1.0051,0;-2.5973,-.5038,0;2.3818,-2.9559,0;4.0166,-3.5622,0;2.6125,1.5125,0;3.7207,-1.8526,0;-1.732,-.0025,0;-.8638,-1.5013,0;1.7508,3.015,0;2.3405,-5.6122,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;1.5481,-3.9879,0;3.9892,-4.8839,0;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;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2557,0;-2.3467,-.9365,0;-2.848,-.0712,0;4.2136,-1.7688,0;-1.7328,.4975,0;

Duplicates CHEMBL5194723

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194723.sdf

Formula	C₁₉H₂₂ClN₅O₂
MW	387.87
InChIKey	OUPJXFZVMIIGSN-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.7069
PSA	87.22
MR	108.287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.15223
PM7_Total_Energy_ev	-4419.60599
PM7_Electronic_Energy_ev	-36168.15201
PM7_Dipole_Debye	4.17573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	394.15
PM7_COSMO_Volue_cubic_ang	450.78
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.9585634906447384
OPENEYE_Name	(2~{S},4~{R})-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-~{N}-ethyl-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carboxamide
SMILES	c1cc2c(cc1C(=O)NCC)C(CC(N2C(=O)C)C)Nc3ncc(cn3)Cl
Canonical_SMILES	CCNC(=O)c1ccc2c(c1)[C@H](Nc1ncc(cn1)Cl)C[C@@H](N2C(=O)C)C
InChI	1/C19H22ClN5O2/c1-4-21-18(27)13-5-6-17-15(8-13)16(7-11(2)25(17)12(3)26)24-19-22-9-14(20)10-23-19/h5-6,8-11,16H,4,7H2,1-3H3,(H,21,27)(H,22,23,24)/f/h21,24H
InChI_3D	1S/C19H22ClN5O2/c1-4-21-18(27)13-5-6-17-15(8-13)16(7-11(2)25(17)12(3)26)24-19-22-9-14(20)10-23-19/h5-6,8-11,16H,4,7H2,1-3H3,(H,21,27)(H,22,23,24)/t11-,16+/m0/s1
AuxInfo	1/1/N:18,17,16,19,1,2,13,3,4,5,15,12,6,9,7,14,8,11,10,27,24,20,21,23,22,26,25/E:(9,10)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s5;;s6;;;s7s13;s13;s12;s15;;s18;s4d10;d5s10;s8s12s15;s10s14;s11s19;d11;d12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.0405,-3.9012,0;3.669,-4.4999,0;;1.7371,0,0;1.7414,1.0089,0;2.6842,-4.6732,0;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;-3.4626,-1.0051,0;-2.5973,-.5038,0;2.3818,-2.9559,0;4.0166,-3.5622,0;2.6125,1.5125,0;3.7207,-1.8526,0;-1.732,-.0025,0;-.8638,-1.5013,0;1.7508,3.015,0;2.3405,-5.6122,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;1.5481,-3.9879,0;3.9892,-4.8839,0;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;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2557,0;-2.3467,-.9365,0;-2.848,-.0712,0;4.2136,-1.7688,0;-1.7328,.4975,0;
Duplicates	CHEMBL5194723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194723.sdf