CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194661 (107835)

Formula C₄H₄ClNO₂S₂

MW 197.65

InChIKey RKLQLYBJAZBSEU-MDVJYLRGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

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 1.61

logP 2.83

PSA 96.78

MR 40.3234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.22227

PM7_Total_Energy_ev -1941.78442

PM7_Electronic_Energy_ev -8425.68123

PM7_Dipole_Debye 3.05886

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 183.52

PM7_COSMO_Volue_cubic_ang 185.02

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.4415

PM7_Electronigativity_ev 5.4415

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.538893540098004

OPENEYE_Name 5-chlorothiophene-2-sulfonamide

SMILES c1cc(sc1S(=O)(=O)N)Cl

Canonical_SMILES Clc1ccc(s1)S(=O)(=O)N

InChI 1/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)/f/h6H2

InChI_3D 1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)

AuxInfo 1/1/N:2,1,4,3,10,5,6,7,8,9/E:(7,8)/F:m/E:m/CRV:10.6/rA:14nCCCCNOOSSClHHHH/rB:s1;d1;d2;;;;s3s4;s3s5d6d7;s4;s1;s2;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;-1.5663,.3092,0;-.9491,2.2116,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.5803,1.2343,0;-2.313,2.0581,0;

Duplicates ChEBI194661

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194661.sdf

Formula	C₄H₄ClNO₂S₂
MW	197.65
InChIKey	RKLQLYBJAZBSEU-MDVJYLRGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
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	1.61
logP	2.83
PSA	96.78
MR	40.3234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.22227
PM7_Total_Energy_ev	-1941.78442
PM7_Electronic_Energy_ev	-8425.68123
PM7_Dipole_Debye	3.05886
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	183.52
PM7_COSMO_Volue_cubic_ang	185.02
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.4415
PM7_Electronigativity_ev	5.4415
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.538893540098004
OPENEYE_Name	5-chlorothiophene-2-sulfonamide
SMILES	c1cc(sc1S(=O)(=O)N)Cl
Canonical_SMILES	Clc1ccc(s1)S(=O)(=O)N
InChI	1/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)/f/h6H2
InChI_3D	1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
AuxInfo	1/1/N:2,1,4,3,10,5,6,7,8,9/E:(7,8)/F:m/E:m/CRV:10.6/rA:14nCCCCNOOSSClHHHH/rB:s1;d1;d2;;;;s3s4;s3s5d6d7;s4;s1;s2;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;-1.5663,.3092,0;-.9491,2.2116,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.5803,1.2343,0;-2.313,2.0581,0;
Duplicates	ChEBI194661
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194661.sdf