CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01784 (2015)

Formula C₆H₆FNO₂S

MW 175.18

InChIKey LFLSATHZMYYIAQ-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 2.2542

PSA 68.54

MR 37.3944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.14782

PM7_Total_Energy_ev -2236.90083

PM7_Electronic_Energy_ev -9888.46128

PM7_Dipole_Debye 2.81735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.543

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 177.86

PM7_COSMO_Volue_cubic_ang 178.34

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 10.543

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -5.675

PM7_Electronigativity_ev 5.675

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 3.3078908175842234

OPENEYE_Name 4-fluorobenzenesulfonamide

SMILES c1cc(ccc1F)S(=O)(=O)N

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)N

InChI 1/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)/f/h8H2

InChI_3D 1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,10,7,8,9,11/E:(1,2)(3,4)(9,10)/F:m/E:m/CRV:11.6/rA:17nCCCCCCNOOFSHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6s7d8d9;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;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;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB01784

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01784.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01784.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01784.sdf

Formula	C₆H₆FNO₂S
MW	175.18
InChIKey	LFLSATHZMYYIAQ-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	2.2542
PSA	68.54
MR	37.3944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.14782
PM7_Total_Energy_ev	-2236.90083
PM7_Electronic_Energy_ev	-9888.46128
PM7_Dipole_Debye	2.81735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.543
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	177.86
PM7_COSMO_Volue_cubic_ang	178.34
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	10.543
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-5.675
PM7_Electronigativity_ev	5.675
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	3.3078908175842234
OPENEYE_Name	4-fluorobenzenesulfonamide
SMILES	c1cc(ccc1F)S(=O)(=O)N
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)N
InChI	1/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)/f/h8H2
InChI_3D	1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,10,7,8,9,11/E:(1,2)(3,4)(9,10)/F:m/E:m/CRV:11.6/rA:17nCCCCCCNOOFSHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6s7d8d9;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;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;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB01784
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01784.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01784.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01784.sdf