CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191017 (104882)

Formula C₆H₇NO₂S

MW 157.19

InChIKey KHBQMWCZKVMBLN-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

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 0.54

logP 2.1151

PSA 68.54

MR 37.4364

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.87883

PM7_Total_Energy_ev -1784.67206

PM7_Electronic_Energy_ev -8280.79903

PM7_Dipole_Debye 3.72859

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.268

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 170.45

PM7_COSMO_Volue_cubic_ang 169.65

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 10.268

PM7_Energy_Gap_ev 9.727

PM7_Global_Hardness_ev 4.8635

PM7_Global_Softness_ev 0.20561324149275215

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.215875

PM7_Electrophilicity_ev 3.0028395445666702

OPENEYE_Name benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccccc1

InChI 1/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7H2

InChI_3D 1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(8,9)/F:m/E:m/CRV:10.6/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7d8d9;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates ChEBI191017

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191017.sdf

Formula	C₆H₇NO₂S
MW	157.19
InChIKey	KHBQMWCZKVMBLN-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
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	0.54
logP	2.1151
PSA	68.54
MR	37.4364
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.87883
PM7_Total_Energy_ev	-1784.67206
PM7_Electronic_Energy_ev	-8280.79903
PM7_Dipole_Debye	3.72859
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.268
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	170.45
PM7_COSMO_Volue_cubic_ang	169.65
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	10.268
PM7_Energy_Gap_ev	9.727
PM7_Global_Hardness_ev	4.8635
PM7_Global_Softness_ev	0.20561324149275215
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.215875
PM7_Electrophilicity_ev	3.0028395445666702
OPENEYE_Name	benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccccc1
InChI	1/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7H2
InChI_3D	1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(8,9)/F:m/E:m/CRV:10.6/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7d8d9;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	ChEBI191017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191017.sdf