CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186417 (2528269)

Formula C₁₃H₁₂ClNO₂

MW 249.7

InChIKey QKOQVNBLIREPBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.6382

PSA 42.23

MR 67.6737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.79891

PM7_Total_Energy_ev -2801.09481

PM7_Electronic_Energy_ev -17561.63242

PM7_Dipole_Debye 4.86573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 261.33

PM7_COSMO_Volue_cubic_ang 286.31

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.60388949337939

OPENEYE_Name 6-[(2-chlorophenyl)methyl]-1-hydroxy-4-methyl-pyridin-2-one

SMILES c1ccc(c(c1)Cc2cc(cc(=O)n2O)C)Cl

Canonical_SMILES Cc1cc(Cc2ccccc2Cl)n(c(=O)c1)O

InChI 1/C13H12ClNO2/c1-9-6-11(15(17)13(16)7-9)8-10-4-2-3-5-12(10)14/h2-7,17H,8H2,1H3

InChI_3D 1S/C13H12ClNO2/c1-9-6-11(15(17)13(16)7-9)8-10-4-2-3-5-12(10)14/h2-7,17H,8H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,8,7,13,9,5,10,6,11,17,14,15,16/rA:29nCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s9;s5s10;s10s11;d11;s14;s6;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s16;/rC:3.47,4.0003,0;4.3375,3.5028,0;2.6025,3.5028,0;4.3375,2.4976,0;2.6025,2.4976,0;3.47,1.9899,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;3.47,.9899,0;3.47,4.5003,0;4.7701,3.7534,0;2.1698,3.7534,0;4.7712,2.2489,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;-.433,3.2604,0;

Duplicates CHEMBL5186417

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186417.sdf

Formula	C₁₃H₁₂ClNO₂
MW	249.7
InChIKey	QKOQVNBLIREPBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.6382
PSA	42.23
MR	67.6737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.79891
PM7_Total_Energy_ev	-2801.09481
PM7_Electronic_Energy_ev	-17561.63242
PM7_Dipole_Debye	4.86573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	261.33
PM7_COSMO_Volue_cubic_ang	286.31
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.60388949337939
OPENEYE_Name	6-[(2-chlorophenyl)methyl]-1-hydroxy-4-methyl-pyridin-2-one
SMILES	c1ccc(c(c1)Cc2cc(cc(=O)n2O)C)Cl
Canonical_SMILES	Cc1cc(Cc2ccccc2Cl)n(c(=O)c1)O
InChI	1/C13H12ClNO2/c1-9-6-11(15(17)13(16)7-9)8-10-4-2-3-5-12(10)14/h2-7,17H,8H2,1H3
InChI_3D	1S/C13H12ClNO2/c1-9-6-11(15(17)13(16)7-9)8-10-4-2-3-5-12(10)14/h2-7,17H,8H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,8,7,13,9,5,10,6,11,17,14,15,16/rA:29nCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s9;s5s10;s10s11;d11;s14;s6;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s16;/rC:3.47,4.0003,0;4.3375,3.5028,0;2.6025,3.5028,0;4.3375,2.4976,0;2.6025,2.4976,0;3.47,1.9899,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;3.47,.9899,0;3.47,4.5003,0;4.7701,3.7534,0;2.1698,3.7534,0;4.7712,2.2489,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;-.433,3.2604,0;
Duplicates	CHEMBL5186417
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186417.sdf