CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194740 (107920)

Formula C₆H₅F₂NO₂S

MW 193.17

InChIKey PTHLPYKPCQLAOF-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

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 1.15

logP 2.3933

PSA 68.54

MR 37.3524

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.68221

PM7_Total_Energy_ev -2689.00827

PM7_Electronic_Energy_ev -11884.5816

PM7_Dipole_Debye 2.79562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.751

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 182.05

PM7_COSMO_Volue_cubic_ang 185.6

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 10.751

PM7_Energy_Gap_ev 9.627

PM7_Global_Hardness_ev 4.8135

PM7_Global_Softness_ev 0.20774903916069387

PM7_Chemical_Potential_ev -5.9375

PM7_Electronigativity_ev 5.9375

PM7_Back_Donation_Energy_ev -1.203375

PM7_Electrophilicity_ev 3.66198257504934

OPENEYE_Name 2,4-difluorobenzenesulfonamide

SMILES c1cc(c(cc1F)F)S(=O)(=O)N

Canonical_SMILES Fc1ccc(c(c1)F)S(=O)(=O)N

InChI 1/C6H5F2NO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2

InChI_3D 1S/C6H5F2NO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,10,11,7,8,9,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCNOOFFSHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s4;s5;s6s7d8d9;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates ChEBI194740

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194740.sdf

Formula	C₆H₅F₂NO₂S
MW	193.17
InChIKey	PTHLPYKPCQLAOF-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
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	1.15
logP	2.3933
PSA	68.54
MR	37.3524
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.68221
PM7_Total_Energy_ev	-2689.00827
PM7_Electronic_Energy_ev	-11884.5816
PM7_Dipole_Debye	2.79562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.751
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	182.05
PM7_COSMO_Volue_cubic_ang	185.6
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	10.751
PM7_Energy_Gap_ev	9.627
PM7_Global_Hardness_ev	4.8135
PM7_Global_Softness_ev	0.20774903916069387
PM7_Chemical_Potential_ev	-5.9375
PM7_Electronigativity_ev	5.9375
PM7_Back_Donation_Energy_ev	-1.203375
PM7_Electrophilicity_ev	3.66198257504934
OPENEYE_Name	2,4-difluorobenzenesulfonamide
SMILES	c1cc(c(cc1F)F)S(=O)(=O)N
Canonical_SMILES	Fc1ccc(c(c1)F)S(=O)(=O)N
InChI	1/C6H5F2NO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2
InChI_3D	1S/C6H5F2NO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,10,11,7,8,9,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCNOOFFSHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s4;s5;s6s7d8d9;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	ChEBI194740
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194740.sdf