CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185767 (100361)

Formula C₆H₇NO₃S

MW 173.19

InChIKey BRMDATNYMUMZLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.8258

PSA 74.78

MR 38.2602

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.34213

PM7_Total_Energy_ev -2078.38305

PM7_Electronic_Energy_ev -9878.00069

PM7_Dipole_Debye 4.26785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.13

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 180.83

PM7_COSMO_Volue_cubic_ang 183.19

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 10.13

PM7_Energy_Gap_ev 9.34

PM7_Global_Hardness_ev 4.67

PM7_Global_Softness_ev 0.21413276231263384

PM7_Chemical_Potential_ev -5.46

PM7_Electronigativity_ev 5.46

PM7_Back_Donation_Energy_ev -1.1675

PM7_Electrophilicity_ev 3.1918201284796575

OPENEYE_Name ~{N}-hydroxybenzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)NO

Canonical_SMILES ONS(=O)(=O)c1ccccc1

InChI 1/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H

InChI_3D 1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:18nCCCCCCNOOOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s6s7d8d9;s1;s2;s3;s4;s5;s7;s10;/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;.866,4.5104,0;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;.866,5.0104,0;

Duplicates ChEBI185767

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185767.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185767.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185767.sdf

Formula	C₆H₇NO₃S
MW	173.19
InChIKey	BRMDATNYMUMZLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.8258
PSA	74.78
MR	38.2602
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.34213
PM7_Total_Energy_ev	-2078.38305
PM7_Electronic_Energy_ev	-9878.00069
PM7_Dipole_Debye	4.26785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.13
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	180.83
PM7_COSMO_Volue_cubic_ang	183.19
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	10.13
PM7_Energy_Gap_ev	9.34
PM7_Global_Hardness_ev	4.67
PM7_Global_Softness_ev	0.21413276231263384
PM7_Chemical_Potential_ev	-5.46
PM7_Electronigativity_ev	5.46
PM7_Back_Donation_Energy_ev	-1.1675
PM7_Electrophilicity_ev	3.1918201284796575
OPENEYE_Name	~{N}-hydroxybenzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)NO
Canonical_SMILES	ONS(=O)(=O)c1ccccc1
InChI	1/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H
InChI_3D	1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:18nCCCCCCNOOOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s6s7d8d9;s1;s2;s3;s4;s5;s7;s10;/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;.866,4.5104,0;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;.866,5.0104,0;
Duplicates	ChEBI185767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185767.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185767.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185767.sdf