CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32970_p0 (10442)

Formula C₂H₆NO₃S

MW 124.13

InChIKey XOAAWQZATWQOTB-JROLLFDTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.64

logP 0.614

PSA 88.77

MR 24.9712

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.81961

PM7_Total_Energy_ev -1577.58183

PM7_Electronic_Energy_ev -5933.728

PM7_Dipole_Debye 5.94843

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.667

PM7_LUMO_Energy_ev 6.748

PM7_COSMO_Area_square_ang 137.01

PM7_COSMO_Volue_cubic_ang 127.91

PM7_Electron_Affinity_ev -6.748

PM7_Ionization_Energy_ev 5.667

PM7_Energy_Gap_ev 12.415

PM7_Global_Hardness_ev 6.2075

PM7_Global_Softness_ev 0.16109544905356424

PM7_Chemical_Potential_ev 0.5405

PM7_Electronigativity_ev -0.5405

PM7_Back_Donation_Energy_ev -1.551875

PM7_Electrophilicity_ev 0.02353123238018526

OPENEYE_Name 2-aminoethanesulfonate

SMILES C(CS(=O)(=O)[O-])N

Canonical_SMILES NCCS(=O)(=O)O

InChI 1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1/fC2H6NO3S/q-1

InChI_3D 1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:m/E:m/CRV:7.6/rA:13nCCNO-OOSHHHHHH/rB:s1;s1;;;;s2s4d5d6;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;-1,0,0;3,0,0;2,1,0;2,-1,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;

Duplicates ChEBI32970_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32970_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32970_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32970_p0.sdf

Formula	C₂H₆NO₃S
MW	124.13
InChIKey	XOAAWQZATWQOTB-JROLLFDTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.64
logP	0.614
PSA	88.77
MR	24.9712
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.81961
PM7_Total_Energy_ev	-1577.58183
PM7_Electronic_Energy_ev	-5933.728
PM7_Dipole_Debye	5.94843
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.667
PM7_LUMO_Energy_ev	6.748
PM7_COSMO_Area_square_ang	137.01
PM7_COSMO_Volue_cubic_ang	127.91
PM7_Electron_Affinity_ev	-6.748
PM7_Ionization_Energy_ev	5.667
PM7_Energy_Gap_ev	12.415
PM7_Global_Hardness_ev	6.2075
PM7_Global_Softness_ev	0.16109544905356424
PM7_Chemical_Potential_ev	0.5405
PM7_Electronigativity_ev	-0.5405
PM7_Back_Donation_Energy_ev	-1.551875
PM7_Electrophilicity_ev	0.02353123238018526
OPENEYE_Name	2-aminoethanesulfonate
SMILES	C(CS(=O)(=O)[O-])N
Canonical_SMILES	NCCS(=O)(=O)O
InChI	1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1/fC2H6NO3S/q-1
InChI_3D	1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:m/E:m/CRV:7.6/rA:13nCCNO-OOSHHHHHH/rB:s1;s1;;;;s2s4d5d6;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;-1,0,0;3,0,0;2,1,0;2,-1,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;
Duplicates	ChEBI32970_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32970_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32970_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32970_p0.sdf