CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34262 (10813)

Formula C₇H₆N₂O₂S₂

MW 214.26

InChIKey SDYMYAFSQACTQP-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.7248

PSA 109.67

MR 50.6144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.78013

PM7_Total_Energy_ev -2256.41336

PM7_Electronic_Energy_ev -11563.92615

PM7_Dipole_Debye 3.06298

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 208.01

PM7_COSMO_Volue_cubic_ang 212.71

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.663558303434136

OPENEYE_Name 1,3-benzothiazole-2-sulfonamide

SMILES c1ccc2c(c1)nc(s2)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1nc2c(s1)cccc2

InChI 1/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)/f/h8H2

InChI_3D 1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,13/E:(10,11)/F:m/E:m/CRV:13.6/rA:19nCCCCCCCNNOOSSHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;;;;s6s7;s7s9d10d11;s1;s2;s3;s4;s9;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;4.2859,-.4976,0;5.2858,.5024,0;4.2857,1.5024,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.7189,-.7476,0;3.8529,-.7477,0;

Duplicates ChEBI34262

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34262.sdf

Formula	C₇H₆N₂O₂S₂
MW	214.26
InChIKey	SDYMYAFSQACTQP-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.7248
PSA	109.67
MR	50.6144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.78013
PM7_Total_Energy_ev	-2256.41336
PM7_Electronic_Energy_ev	-11563.92615
PM7_Dipole_Debye	3.06298
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	208.01
PM7_COSMO_Volue_cubic_ang	212.71
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.663558303434136
OPENEYE_Name	1,3-benzothiazole-2-sulfonamide
SMILES	c1ccc2c(c1)nc(s2)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1nc2c(s1)cccc2
InChI	1/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)/f/h8H2
InChI_3D	1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,13/E:(10,11)/F:m/E:m/CRV:13.6/rA:19nCCCCCCCNNOOSSHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;;;;s6s7;s7s9d10d11;s1;s2;s3;s4;s9;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;4.2859,-.4976,0;5.2858,.5024,0;4.2857,1.5024,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.7189,-.7476,0;3.8529,-.7477,0;
Duplicates	ChEBI34262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34262.sdf