CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189138 (103387)

Formula C₆H₅FS

MW 128.17

InChIKey OKIHXNKYYGUVTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.1144

PSA 38.8

MR 33.652

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.75872

PM7_Total_Energy_ev -1446.74362

PM7_Electronic_Energy_ev -5520.36141

PM7_Dipole_Debye 1.31

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 151.22

PM7_COSMO_Volue_cubic_ang 146.03

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.769877750611247

OPENEYE_Name 4-fluorobenzenethiol

SMILES c1cc(ccc1F)S

Canonical_SMILES Fc1ccc(cc1)S

InChI 1/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H

InChI_3D 1S/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/rA:13nCCCCCCFSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI189138

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189138.sdf

Formula	C₆H₅FS
MW	128.17
InChIKey	OKIHXNKYYGUVTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.1144
PSA	38.8
MR	33.652
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.75872
PM7_Total_Energy_ev	-1446.74362
PM7_Electronic_Energy_ev	-5520.36141
PM7_Dipole_Debye	1.31
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	151.22
PM7_COSMO_Volue_cubic_ang	146.03
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.769877750611247
OPENEYE_Name	4-fluorobenzenethiol
SMILES	c1cc(ccc1F)S
Canonical_SMILES	Fc1ccc(cc1)S
InChI	1/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI_3D	1S/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/rA:13nCCCCCCFSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI189138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189138.sdf