CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19963 (7185)

Formula C₆H₆NO₃S

MW 172.18

InChIKey ZAJAQTYSTDTMCU-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 -138.10651

PM7_Total_Energy_ev -2068.63013

PM7_Electronic_Energy_ev -9599.66736

PM7_Dipole_Debye 10.19546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.275

PM7_LUMO_Energy_ev 3.589

PM7_COSMO_Area_square_ang 177.39

PM7_COSMO_Volue_cubic_ang 176.76

PM7_Electron_Affinity_ev -3.589

PM7_Ionization_Energy_ev 5.275

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -0.843

PM7_Electronigativity_ev 0.843

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 0.08017249548736462

OPENEYE_Name 3-aminobenzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)[O-])N

Canonical_SMILES Nc1cccc(c1)S(=O)(=O)O

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

InChI_3D 1S/C6H7NO3S/c7-5-2-1-3-6(4-5)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:(8,9,10)/F:m/E:m/CRV:11.6/rA:17nCCCCCCNO-OOSHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI19963

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19963.sdf

Formula	C₆H₆NO₃S
MW	172.18
InChIKey	ZAJAQTYSTDTMCU-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	-138.10651
PM7_Total_Energy_ev	-2068.63013
PM7_Electronic_Energy_ev	-9599.66736
PM7_Dipole_Debye	10.19546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.275
PM7_LUMO_Energy_ev	3.589
PM7_COSMO_Area_square_ang	177.39
PM7_COSMO_Volue_cubic_ang	176.76
PM7_Electron_Affinity_ev	-3.589
PM7_Ionization_Energy_ev	5.275
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-0.843
PM7_Electronigativity_ev	0.843
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	0.08017249548736462
OPENEYE_Name	3-aminobenzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)[O-])N
Canonical_SMILES	Nc1cccc(c1)S(=O)(=O)O
InChI	1/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1
InChI_3D	1S/C6H7NO3S/c7-5-2-1-3-6(4-5)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:(8,9,10)/F:m/E:m/CRV:11.6/rA:17nCCCCCCNO-OOSHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI19963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19963.sdf