CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08765 (8395)

Formula C₇H₆N₂O₃S₂

MW 230.26

InChIKey NOOBQTYVTDBXTL-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 2.4304

PSA 129.9

MR 52.6374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.80519

PM7_Total_Energy_ev -2551.82184

PM7_Electronic_Energy_ev -13201.10637

PM7_Dipole_Debye 2.31935

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 217.32

PM7_COSMO_Volue_cubic_ang 223.56

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.6377972211672365

OPENEYE_Name 6-hydroxy-1,3-benzothiazole-2-sulfonamide

SMILES c1cc(cc2c1nc(s2)S(=O)(=O)N)O

Canonical_SMILES Oc1ccc2c(c1)sc(n2)S(=O)(=O)N

InChI 1/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)/f/h8H2

InChI_3D 1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)

AuxInfo 1/1/N:2,1,3,5,4,6,7,9,8,12,10,11,13,14/E:(11,12)/F:m/E:m/CRV:14.6/rA:20nCCCCCCCNNOOOSSHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;;;;s5;s6s7;s7s9d10d11;s1;s2;s3;s9;s9;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;5.2858,.5024,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;5.5358,.9354,0;5.5358,.0694,0;-1.2998,1.252,0;

Duplicates DB08765

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08765.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08765.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08765.sdf

Formula	C₇H₆N₂O₃S₂
MW	230.26
InChIKey	NOOBQTYVTDBXTL-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	2.4304
PSA	129.9
MR	52.6374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.80519
PM7_Total_Energy_ev	-2551.82184
PM7_Electronic_Energy_ev	-13201.10637
PM7_Dipole_Debye	2.31935
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	217.32
PM7_COSMO_Volue_cubic_ang	223.56
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.6377972211672365
OPENEYE_Name	6-hydroxy-1,3-benzothiazole-2-sulfonamide
SMILES	c1cc(cc2c1nc(s2)S(=O)(=O)N)O
Canonical_SMILES	Oc1ccc2c(c1)sc(n2)S(=O)(=O)N
InChI	1/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)/f/h8H2
InChI_3D	1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)
AuxInfo	1/1/N:2,1,3,5,4,6,7,9,8,12,10,11,13,14/E:(11,12)/F:m/E:m/CRV:14.6/rA:20nCCCCCCCNNOOOSSHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;;;;s5;s6s7;s7s9d10d11;s1;s2;s3;s9;s9;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;5.2858,.5024,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;5.5358,.9354,0;5.5358,.0694,0;-1.2998,1.252,0;
Duplicates	DB08765
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08765.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08765.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08765.sdf