CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15942 (5284)

Formula C₆H₆NO₃S

MW 172.18

InChIKey ZMCHBSMFKQYNKA-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 -0.9

logP 2.1775

PSA 88.77

MR 40.7052

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.05826

PM7_Total_Energy_ev -2068.81283

PM7_Electronic_Energy_ev -9782.86561

PM7_Dipole_Debye 7.62661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.954

PM7_LUMO_Energy_ev 3.643

PM7_COSMO_Area_square_ang 173.75

PM7_COSMO_Volue_cubic_ang 174.72

PM7_Electron_Affinity_ev -3.643

PM7_Ionization_Energy_ev 4.954

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -0.6555

PM7_Electronigativity_ev 0.6555

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 0.04998025474002559

OPENEYE_Name 2-aminobenzenesulfonate

SMILES c1ccc(c(c1)N)S(=O)(=O)[O-]

Canonical_SMILES Nc1ccccc1S(=O)(=O)O

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

InChI_3D 1S/C6H7NO3S/c7-5-3-1-2-4-6(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;s2;d3;d4s5;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;2.3856,2.3732,0;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;2.3871,2.8732,0;2.8179,2.1219,0;

Duplicates ChEBI15942

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15942.sdf

Formula	C₆H₆NO₃S
MW	172.18
InChIKey	ZMCHBSMFKQYNKA-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	-0.9
logP	2.1775
PSA	88.77
MR	40.7052
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.05826
PM7_Total_Energy_ev	-2068.81283
PM7_Electronic_Energy_ev	-9782.86561
PM7_Dipole_Debye	7.62661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.954
PM7_LUMO_Energy_ev	3.643
PM7_COSMO_Area_square_ang	173.75
PM7_COSMO_Volue_cubic_ang	174.72
PM7_Electron_Affinity_ev	-3.643
PM7_Ionization_Energy_ev	4.954
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-0.6555
PM7_Electronigativity_ev	0.6555
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	0.04998025474002559
OPENEYE_Name	2-aminobenzenesulfonate
SMILES	c1ccc(c(c1)N)S(=O)(=O)[O-]
Canonical_SMILES	Nc1ccccc1S(=O)(=O)O
InChI	1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1
InChI_3D	1S/C6H7NO3S/c7-5-3-1-2-4-6(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;s2;d3;d4s5;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;2.3856,2.3732,0;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;2.3871,2.8732,0;2.8179,2.1219,0;
Duplicates	ChEBI15942
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15942.sdf