CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194766 (107950)

Formula C₆H₅Cl₂NO₂S

MW 226.08

InChIKey ILLSOONBCBUBOD-JSGPKCTENA-N

Entry_Date 2023-11-01

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 1.77

logP 3.4219

PSA 68.54

MR 47.4564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.91298

PM7_Total_Energy_ev -2291.61221

PM7_Electronic_Energy_ev -11009.17818

PM7_Dipole_Debye 2.98673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 206.73

PM7_COSMO_Volue_cubic_ang 214.21

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -5.7935

PM7_Electronigativity_ev 5.7935

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 3.7207230074271145

OPENEYE_Name 3,4-dichlorobenzenesulfonamide

SMILES c1cc(c(cc1S(=O)(=O)N)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)S(=O)(=O)N

InChI 1/C6H5Cl2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2

InChI_3D 1S/C6H5Cl2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,8,9,10/E:(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCNOOSClClHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s7d8d9;s5;s6;s1;s2;s3;s7;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5974,-1.005,0;3.0315,-.2556,0;

Duplicates ChEBI194766

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194766.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194766.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194766.sdf

Formula	C₆H₅Cl₂NO₂S
MW	226.08
InChIKey	ILLSOONBCBUBOD-JSGPKCTENA-N
Entry_Date	2023-11-01
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	1.77
logP	3.4219
PSA	68.54
MR	47.4564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.91298
PM7_Total_Energy_ev	-2291.61221
PM7_Electronic_Energy_ev	-11009.17818
PM7_Dipole_Debye	2.98673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	206.73
PM7_COSMO_Volue_cubic_ang	214.21
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-5.7935
PM7_Electronigativity_ev	5.7935
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	3.7207230074271145
OPENEYE_Name	3,4-dichlorobenzenesulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)S(=O)(=O)N
InChI	1/C6H5Cl2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2
InChI_3D	1S/C6H5Cl2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,8,9,10/E:(10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCNOOSClClHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s7d8d9;s5;s6;s1;s2;s3;s7;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5974,-1.005,0;3.0315,-.2556,0;
Duplicates	ChEBI194766
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194766.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194766.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194766.sdf