CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194091 (2536663)

Formula C₁₉H₁₅ClN₂O₂

MW 338.79

InChIKey AGCQKPZUKNXNFI-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.7451

PSA 51.1

MR 95.8487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.28673

PM7_Total_Energy_ev -3765.54905

PM7_Electronic_Energy_ev -26952.77306

PM7_Dipole_Debye 3.92066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 355.16

PM7_COSMO_Volue_cubic_ang 390.36

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.7662846630518976

OPENEYE_Name 2-(4-chlorophenyl)-~{N}-(6-oxo-1-phenyl-3-pyridyl)acetamide

SMILES c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3ccc(cc3)Cl

Canonical_SMILES O=C(Cc1ccc(cc1)Cl)Nc1ccc(=O)n(c1)c1ccccc1

InChI 1/C19H15ClN2O2/c20-15-8-6-14(7-9-15)12-18(23)21-16-10-11-19(24)22(13-16)17-4-2-1-3-5-17/h1-11,13H,12H2,(H,21,23)/f/h21H

InChI_3D 1S/C19H15ClN2O2/c20-15-8-6-14(7-9-15)12-18(23)21-16-10-11-19(24)22(13-16)17-4-2-1-3-5-17/h1-11,13H,12H2,(H,21,23)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,13,14,19,15,10,12,16,11,18,17,24,21,20,23,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;;s13d15;s14;;s10s18;s11s15s17;s16s18;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s19;s21;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;5.1955,-.0063,0;4.3258,-1.5075,0;.8675,3.5181,0;-.8675,3.5181,0;6.0653,-.5101,0;5.1956,-2.0114,0;4.3301,-.5075,0;0,3.0104,0;6.0697,-1.5152,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.601,1.495,0;6.935,-2.0165,0;0,5.5208,0;1.3002,4.7739,0;-1.3001,4.7739,0;5.1955,.4937,0;3.8921,-1.7563,0;1.3012,3.2694,0;-1.3012,3.2694,0;6.4979,-.2595,0;5.1934,-2.5114,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;

Duplicates CHEMBL5194091

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194091.sdf

Formula	C₁₉H₁₅ClN₂O₂
MW	338.79
InChIKey	AGCQKPZUKNXNFI-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.7451
PSA	51.1
MR	95.8487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.28673
PM7_Total_Energy_ev	-3765.54905
PM7_Electronic_Energy_ev	-26952.77306
PM7_Dipole_Debye	3.92066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	355.16
PM7_COSMO_Volue_cubic_ang	390.36
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.7662846630518976
OPENEYE_Name	2-(4-chlorophenyl)-~{N}-(6-oxo-1-phenyl-3-pyridyl)acetamide
SMILES	c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3ccc(cc3)Cl
Canonical_SMILES	O=C(Cc1ccc(cc1)Cl)Nc1ccc(=O)n(c1)c1ccccc1
InChI	1/C19H15ClN2O2/c20-15-8-6-14(7-9-15)12-18(23)21-16-10-11-19(24)22(13-16)17-4-2-1-3-5-17/h1-11,13H,12H2,(H,21,23)/f/h21H
InChI_3D	1S/C19H15ClN2O2/c20-15-8-6-14(7-9-15)12-18(23)21-16-10-11-19(24)22(13-16)17-4-2-1-3-5-17/h1-11,13H,12H2,(H,21,23)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,13,14,19,15,10,12,16,11,18,17,24,21,20,23,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;;s13d15;s14;;s10s18;s11s15s17;s16s18;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s19;s21;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;5.1955,-.0063,0;4.3258,-1.5075,0;.8675,3.5181,0;-.8675,3.5181,0;6.0653,-.5101,0;5.1956,-2.0114,0;4.3301,-.5075,0;0,3.0104,0;6.0697,-1.5152,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.601,1.495,0;6.935,-2.0165,0;0,5.5208,0;1.3002,4.7739,0;-1.3001,4.7739,0;5.1955,.4937,0;3.8921,-1.7563,0;1.3012,3.2694,0;-1.3012,3.2694,0;6.4979,-.2595,0;5.1934,-2.5114,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;
Duplicates	CHEMBL5194091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194091.sdf