CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107344 (7831)

Formula C₁₂H₉FO₂S

MW 236.26

InChIKey MGJOKVPEACOJQS-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 2.97

logP 3.1678

PSA 55.51

MR 62.093

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.17835

PM7_Total_Energy_ev -2827.38672

PM7_Electronic_Energy_ev -15368.18092

PM7_Dipole_Debye 3.91827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 250.4

PM7_COSMO_Volue_cubic_ang 263.83

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.5944709624258406

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

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

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

InChI 1/C12H9FO2S/c1-16-10-6-11(15-12(14)7-10)8-2-4-9(13)5-3-8/h2-7H,1H3

InChI_3D 1S/C12H9FO2S/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:12,1,2,3,4,7,8,5,6,10,9,11,15,13,14,16/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCOOFSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;s7d8;s8;;d11;s9s11;s6;s10s12;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;-4.3465,3.4976,0;0,-1,0;-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 CHEMBL107344

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107344.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107344.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107344.sdf

Formula	C₁₂H₉FO₂S
MW	236.26
InChIKey	MGJOKVPEACOJQS-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	2.97
logP	3.1678
PSA	55.51
MR	62.093
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.17835
PM7_Total_Energy_ev	-2827.38672
PM7_Electronic_Energy_ev	-15368.18092
PM7_Dipole_Debye	3.91827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	250.4
PM7_COSMO_Volue_cubic_ang	263.83
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.5944709624258406
OPENEYE_Name	6-(4-fluorophenyl)-4-methylsulfanyl-pyran-2-one
SMILES	c1cc(ccc1c2cc(cc(=O)o2)SC)F
Canonical_SMILES	CSc1cc(=O)oc(c1)c1ccc(cc1)F
InChI	1/C12H9FO2S/c1-16-10-6-11(15-12(14)7-10)8-2-4-9(13)5-3-8/h2-7H,1H3
InChI_3D	1S/C12H9FO2S/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:12,1,2,3,4,7,8,5,6,10,9,11,15,13,14,16/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCOOFSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;s7d8;s8;;d11;s9s11;s6;s10s12;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;-4.3465,3.4976,0;0,-1,0;-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	CHEMBL107344
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107344.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107344.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107344.sdf