CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00259 (210)

Formula C₆H₈N₂O₂S

MW 172.2

InChIKey FDDDEECHVMSUSB-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 2.2785

PSA 94.56

MR 41.8408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.5772

PM7_Total_Energy_ev -1984.71934

PM7_Electronic_Energy_ev -9671.00705

PM7_Dipole_Debye 5.30743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 184.29

PM7_COSMO_Volue_cubic_ang 184.9

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.3173323847627634

OPENEYE_Name 4-aminobenzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)/f/h8H2

InChI_3D 1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(9,10)/F:m/E:m/CRV:11.6/rA:19nCCCCCCNNOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB00259

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00259.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00259.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00259.sdf

Formula	C₆H₈N₂O₂S
MW	172.2
InChIKey	FDDDEECHVMSUSB-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	2.2785
PSA	94.56
MR	41.8408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.5772
PM7_Total_Energy_ev	-1984.71934
PM7_Electronic_Energy_ev	-9671.00705
PM7_Dipole_Debye	5.30743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	184.29
PM7_COSMO_Volue_cubic_ang	184.9
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.3173323847627634
OPENEYE_Name	4-aminobenzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)/f/h8H2
InChI_3D	1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(9,10)/F:m/E:m/CRV:11.6/rA:19nCCCCCCNNOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB00259
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00259.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00259.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00259.sdf