CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107628 (8152)

Formula C₁₂H₉ClO₂S

MW 252.71

InChIKey YNTVNQOXZZAKMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.6821

PSA 55.51

MR 67.145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.28921

PM7_Total_Energy_ev -2628.71163

PM7_Electronic_Energy_ev -15022.72959

PM7_Dipole_Debye 3.82586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 262.54

PM7_COSMO_Volue_cubic_ang 277.38

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.6628085268745854

OPENEYE_Name 6-(4-chlorophenyl)-4-methylsulfanyl-pyran-2-one

SMILES c1cc(ccc1c2cc(cc(=O)o2)SC)Cl

Canonical_SMILES CSc1cc(=O)oc(c1)c1ccc(cc1)Cl

InChI 1/C12H9ClO2S/c1-16-10-6-11(15-12(14)7-10)8-2-4-9(13)5-3-8/h2-7H,1H3

InChI_3D 1S/C12H9ClO2S/c1-16-10-6-11(15-12(14)7-10)8-2-4-9(13)5-3-8/h2-7H,1H3

AuxInfo 1/0/N:12,1,2,3,4,7,8,5,6,10,9,11,16,13,14,15/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCOOSClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;s7d8;s8;;d11;s9s11;s10s12;s6;s1;s2;s3;s4;s7;s8;s12;s12;s12;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-1.735,2.0001,0;-3.479,3.0002,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.866,-1.5,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates CHEMBL107628

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107628.sdf

Formula	C₁₂H₉ClO₂S
MW	252.71
InChIKey	YNTVNQOXZZAKMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.6821
PSA	55.51
MR	67.145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.28921
PM7_Total_Energy_ev	-2628.71163
PM7_Electronic_Energy_ev	-15022.72959
PM7_Dipole_Debye	3.82586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	262.54
PM7_COSMO_Volue_cubic_ang	277.38
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.6628085268745854
OPENEYE_Name	6-(4-chlorophenyl)-4-methylsulfanyl-pyran-2-one
SMILES	c1cc(ccc1c2cc(cc(=O)o2)SC)Cl
Canonical_SMILES	CSc1cc(=O)oc(c1)c1ccc(cc1)Cl
InChI	1/C12H9ClO2S/c1-16-10-6-11(15-12(14)7-10)8-2-4-9(13)5-3-8/h2-7H,1H3
InChI_3D	1S/C12H9ClO2S/c1-16-10-6-11(15-12(14)7-10)8-2-4-9(13)5-3-8/h2-7H,1H3
AuxInfo	1/0/N:12,1,2,3,4,7,8,5,6,10,9,11,16,13,14,15/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCOOSClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;s7d8;s8;;d11;s9s11;s10s12;s6;s1;s2;s3;s4;s7;s8;s12;s12;s12;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-1.735,2.0001,0;-3.479,3.0002,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;.866,-1.5,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	CHEMBL107628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107628.sdf