CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20313 (7213)

Formula C₆H₆NO₃S

MW 172.18

InChIKey HVBSAKJJOYLTQU-CSARSGJSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

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 -1.24

logP 2.1775

PSA 88.77

MR 40.7052

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.96715

PM7_Total_Energy_ev -2068.67054

PM7_Electronic_Energy_ev -9550.28277

PM7_Dipole_Debye 11.3458

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.267

PM7_LUMO_Energy_ev 3.605

PM7_COSMO_Area_square_ang 177.48

PM7_COSMO_Volue_cubic_ang 176.41

PM7_Electron_Affinity_ev -3.605

PM7_Ionization_Energy_ev 5.267

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -0.831

PM7_Electronigativity_ev 0.831

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 0.07783600090171326

OPENEYE_Name 4-aminobenzenesulfonate

SMILES c1cc(ccc1N)S(=O)(=O)[O-]

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)O

InChI 1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1

InChI_3D 1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(8,9,10)/F:m/E:m/CRV:11.6/rA:17nCCCCCCNO-OOSHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI20313

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20313.sdf

Formula	C₆H₆NO₃S
MW	172.18
InChIKey	HVBSAKJJOYLTQU-CSARSGJSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
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	-1.24
logP	2.1775
PSA	88.77
MR	40.7052
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.96715
PM7_Total_Energy_ev	-2068.67054
PM7_Electronic_Energy_ev	-9550.28277
PM7_Dipole_Debye	11.3458
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.267
PM7_LUMO_Energy_ev	3.605
PM7_COSMO_Area_square_ang	177.48
PM7_COSMO_Volue_cubic_ang	176.41
PM7_Electron_Affinity_ev	-3.605
PM7_Ionization_Energy_ev	5.267
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-0.831
PM7_Electronigativity_ev	0.831
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	0.07783600090171326
OPENEYE_Name	4-aminobenzenesulfonate
SMILES	c1cc(ccc1N)S(=O)(=O)[O-]
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)O
InChI	1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1
InChI_3D	1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(8,9,10)/F:m/E:m/CRV:11.6/rA:17nCCCCCCNO-OOSHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI20313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20313.sdf