CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191210 (2533506)

Formula C₁₃H₁₂ClNO₂

MW 249.7

InChIKey WTLSCALYLQPUDE-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 -24.35473

PM7_Total_Energy_ev -2801.13725

PM7_Electronic_Energy_ev -17354.74505

PM7_Dipole_Debye 2.8335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 265.72

PM7_COSMO_Volue_cubic_ang 286.62

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.6824709288924744

OPENEYE_Name 6-[(3-chlorophenyl)methyl]-1-hydroxy-4-methyl-pyridin-2-one

SMILES c1cc(cc(c1)Cl)Cc2cc(cc(=O)n2O)C

Canonical_SMILES Clc1cccc(c1)Cc1cc(C)cc(=O)n1O

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

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

AuxInfo 1/0/N:12,1,2,3,8,7,4,13,9,5,6,10,11,17,14,15,16/rA:29nCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7s8;d8;s7;s9;s5s10;s10s11;d11;s14;s6;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s16;/rC:3.4722,3.9988,0;2.6069,3.4976,0;4.342,3.4949,0;3.4723,1.9937,0;2.6025,2.4976,0;4.3464,2.4898,0;-.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;5.2117,1.9885,0;3.4723,4.4988,0;2.1743,3.7483,0;4.7747,3.7456,0;3.47,1.4937,0;-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 CHEMBL5191210

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191210.sdf

Formula	C₁₃H₁₂ClNO₂
MW	249.7
InChIKey	WTLSCALYLQPUDE-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	-24.35473
PM7_Total_Energy_ev	-2801.13725
PM7_Electronic_Energy_ev	-17354.74505
PM7_Dipole_Debye	2.8335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	265.72
PM7_COSMO_Volue_cubic_ang	286.62
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.6824709288924744
OPENEYE_Name	6-[(3-chlorophenyl)methyl]-1-hydroxy-4-methyl-pyridin-2-one
SMILES	c1cc(cc(c1)Cl)Cc2cc(cc(=O)n2O)C
Canonical_SMILES	Clc1cccc(c1)Cc1cc(C)cc(=O)n1O
InChI	1/C13H12ClNO2/c1-9-5-12(15(17)13(16)6-9)8-10-3-2-4-11(14)7-10/h2-7,17H,8H2,1H3
InChI_3D	1S/C13H12ClNO2/c1-9-5-12(15(17)13(16)6-9)8-10-3-2-4-11(14)7-10/h2-7,17H,8H2,1H3
AuxInfo	1/0/N:12,1,2,3,8,7,4,13,9,5,6,10,11,17,14,15,16/rA:29nCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7s8;d8;s7;s9;s5s10;s10s11;d11;s14;s6;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s16;/rC:3.4722,3.9988,0;2.6069,3.4976,0;4.342,3.4949,0;3.4723,1.9937,0;2.6025,2.4976,0;4.3464,2.4898,0;-.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;5.2117,1.9885,0;3.4723,4.4988,0;2.1743,3.7483,0;4.7747,3.7456,0;3.47,1.4937,0;-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	CHEMBL5191210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191210.sdf