CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187428 (2529341)

Formula C₁₃H₁₂ClNO₂

MW 249.7

InChIKey WCXCSGRTWNVHHT-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 -24.10164

PM7_Total_Energy_ev -2801.13124

PM7_Electronic_Energy_ev -17281.26565

PM7_Dipole_Debye 4.16416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 265.87

PM7_COSMO_Volue_cubic_ang 286.55

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.706135915330488

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

SMILES c1cc(ccc1Cc2cc(cc(=O)n2O)C)Cl

Canonical_SMILES Clc1ccc(cc1)Cc1cc(C)cc(=O)n1O

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

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

AuxInfo 1/0/N:12,1,2,3,4,8,7,13,9,5,6,10,11,17,14,15,16/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s9;s5s10;s10s11;d11;s14;s6;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s16;/rC:2.6025,3.4976,0;3.4656,1.9925,0;3.4745,3.9976,0;4.3376,2.4925,0;2.6025,2.4976,0;4.3465,3.4976,0;-.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;5.214,3.9951,0;2.1699,3.7483,0;3.4634,1.4925,0;3.4745,4.4976,0;4.7691,2.24,0;-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 CHEMBL5187428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187428.sdf

Formula	C₁₃H₁₂ClNO₂
MW	249.7
InChIKey	WCXCSGRTWNVHHT-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	-24.10164
PM7_Total_Energy_ev	-2801.13124
PM7_Electronic_Energy_ev	-17281.26565
PM7_Dipole_Debye	4.16416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	265.87
PM7_COSMO_Volue_cubic_ang	286.55
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.706135915330488
OPENEYE_Name	6-[(4-chlorophenyl)methyl]-1-hydroxy-4-methyl-pyridin-2-one
SMILES	c1cc(ccc1Cc2cc(cc(=O)n2O)C)Cl
Canonical_SMILES	Clc1ccc(cc1)Cc1cc(C)cc(=O)n1O
InChI	1/C13H12ClNO2/c1-9-6-12(15(17)13(16)7-9)8-10-2-4-11(14)5-3-10/h2-7,17H,8H2,1H3
InChI_3D	1S/C13H12ClNO2/c1-9-6-12(15(17)13(16)7-9)8-10-2-4-11(14)5-3-10/h2-7,17H,8H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,8,7,13,9,5,6,10,11,17,14,15,16/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s9;s5s10;s10s11;d11;s14;s6;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s16;/rC:2.6025,3.4976,0;3.4656,1.9925,0;3.4745,3.9976,0;4.3376,2.4925,0;2.6025,2.4976,0;4.3465,3.4976,0;-.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;5.214,3.9951,0;2.1699,3.7483,0;3.4634,1.4925,0;3.4745,4.4976,0;4.7691,2.24,0;-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	CHEMBL5187428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187428.sdf