CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195288 (2537985)

Formula C₁₇H₁₈ClN₅O₂

MW 359.81

InChIKey KNBYFXZNSOENGW-WAVQYLLINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 3.3655

PSA 101.21

MR 98.5786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.72693

PM7_Total_Energy_ev -4119.85579

PM7_Electronic_Energy_ev -32003.42219

PM7_Dipole_Debye 5.1623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 355.12

PM7_COSMO_Volue_cubic_ang 406.97

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 3.0579843768813966

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

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

Canonical_SMILES Clc1cnc(nc1)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)C(=O)N)C(=O)C

InChI 1/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/f/h22H,19H2

InChI_3D 1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1

AuxInfo 1/1/N:17,16,1,2,13,3,4,5,15,12,6,9,7,14,8,11,10,25,21,18,19,22,20,24,23/E:(7,8)(20,21)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s5;;s6;;;s7s13;s13;s12;s15;s4d10;d5s10;s8s12s15;s11;s10s14;d11;d12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s21;s21;s22;/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;2.3818,-2.9559,0;4.0166,-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;2.3405,-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;-1.7328,.4975,0;-2.1647,-.2532,0;4.2136,-1.7688,0;

Duplicates CHEMBL5195288

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195288.sdf

Formula	C₁₇H₁₈ClN₅O₂
MW	359.81
InChIKey	KNBYFXZNSOENGW-WAVQYLLINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	3.3655
PSA	101.21
MR	98.5786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.72693
PM7_Total_Energy_ev	-4119.85579
PM7_Electronic_Energy_ev	-32003.42219
PM7_Dipole_Debye	5.1623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	355.12
PM7_COSMO_Volue_cubic_ang	406.97
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	3.0579843768813966
OPENEYE_Name	(2~{S},4~{R})-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carboxamide
SMILES	c1cc2c(cc1C(=O)N)C(CC(N2C(=O)C)C)Nc3ncc(cn3)Cl
Canonical_SMILES	Clc1cnc(nc1)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)C(=O)N)C(=O)C
InChI	1/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/f/h22H,19H2
InChI_3D	1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1
AuxInfo	1/1/N:17,16,1,2,13,3,4,5,15,12,6,9,7,14,8,11,10,25,21,18,19,22,20,24,23/E:(7,8)(20,21)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s5;;s6;;;s7s13;s13;s12;s15;s4d10;d5s10;s8s12s15;s11;s10s14;d11;d12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s21;s21;s22;/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;2.3818,-2.9559,0;4.0166,-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;2.3405,-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;-1.7328,.4975,0;-2.1647,-.2532,0;4.2136,-1.7688,0;
Duplicates	CHEMBL5195288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195288.sdf