CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1015 (245)

Formula C₆H₇NO₃S

MW 173.19

InChIKey ZMCHBSMFKQYNKA-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 2.1775

PSA 88.77

MR 40.7052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.37755

PM7_Total_Energy_ev -2080.51685

PM7_Electronic_Energy_ev -10016.21558

PM7_Dipole_Debye 4.44691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 176.76

PM7_COSMO_Volue_cubic_ang 177.8

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.590198779912767

OPENEYE_Name 2-aminobenzenesulfonic acid

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)/f/h8H

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:1,2,3,4,5,6,7,10,8,9,11/E:(9,10)/CRV:11.6/rA:18nCCCCCCNOOOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s6d8d9s10;s1;s2;s3;s4;s7;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;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;-.433,4.2604,0;

Duplicates ChEBI1015

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1015.sdf

Formula	C₆H₇NO₃S
MW	173.19
InChIKey	ZMCHBSMFKQYNKA-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	2.1775
PSA	88.77
MR	40.7052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.37755
PM7_Total_Energy_ev	-2080.51685
PM7_Electronic_Energy_ev	-10016.21558
PM7_Dipole_Debye	4.44691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	176.76
PM7_COSMO_Volue_cubic_ang	177.8
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.590198779912767
OPENEYE_Name	2-aminobenzenesulfonic acid
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)/f/h8H
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:1,2,3,4,5,6,7,10,8,9,11/E:(9,10)/CRV:11.6/rA:18nCCCCCCNOOOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s6d8d9s10;s1;s2;s3;s4;s7;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;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;-.433,4.2604,0;
Duplicates	ChEBI1015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1015.sdf