CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03270 (3549)

Formula C₆H₅F₂NO₂S

MW 193.17

InChIKey RVVVGGCOFWWDEL-JSGPKCTENA-N

Entry_Date 2023-09-01

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 -139.38595

PM7_Total_Energy_ev -2688.86259

PM7_Electronic_Energy_ev -12138.4716

PM7_Dipole_Debye 4.72758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.624

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 179.67

PM7_COSMO_Volue_cubic_ang 183.57

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 10.624

PM7_Energy_Gap_ev 9.451

PM7_Global_Hardness_ev 4.7255

PM7_Global_Softness_ev 0.21161781822029416

PM7_Chemical_Potential_ev -5.8985

PM7_Electronigativity_ev 5.8985

PM7_Back_Donation_Energy_ev -1.181375

PM7_Electrophilicity_ev 3.6813355465030155

OPENEYE_Name 2,6-difluorobenzenesulfonamide

SMILES c1cc(c(c(c1)F)S(=O)(=O)N)F

Canonical_SMILES Fc1cccc(c1S(=O)(=O)N)F

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

InChI_3D 1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(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:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCNOOFFSHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;s5;s6s7d8d9;s1;s2;s3;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;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB03270

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03270.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03270.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03270.sdf

Formula	C₆H₅F₂NO₂S
MW	193.17
InChIKey	RVVVGGCOFWWDEL-JSGPKCTENA-N
Entry_Date	2023-09-01
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	-139.38595
PM7_Total_Energy_ev	-2688.86259
PM7_Electronic_Energy_ev	-12138.4716
PM7_Dipole_Debye	4.72758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.624
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	179.67
PM7_COSMO_Volue_cubic_ang	183.57
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	10.624
PM7_Energy_Gap_ev	9.451
PM7_Global_Hardness_ev	4.7255
PM7_Global_Softness_ev	0.21161781822029416
PM7_Chemical_Potential_ev	-5.8985
PM7_Electronigativity_ev	5.8985
PM7_Back_Donation_Energy_ev	-1.181375
PM7_Electrophilicity_ev	3.6813355465030155
OPENEYE_Name	2,6-difluorobenzenesulfonamide
SMILES	c1cc(c(c(c1)F)S(=O)(=O)N)F
Canonical_SMILES	Fc1cccc(c1S(=O)(=O)N)F
InChI	1/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2
InChI_3D	1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(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:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCNOOFFSHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;s5;s6s7d8d9;s1;s2;s3;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;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB03270
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03270.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03270.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03270.sdf