CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01956_p0 (2198)

Formula C₂H₇NO₃S

MW 125.14

InChIKey XOAAWQZATWQOTB-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP 0.614

PSA 88.77

MR 24.9712

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.91138

PM7_Total_Energy_ev -1589.13344

PM7_Electronic_Energy_ev -6107.06111

PM7_Dipole_Debye 3.43128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev 0.453

PM7_COSMO_Area_square_ang 141.45

PM7_COSMO_Volue_cubic_ang 131.56

PM7_Electron_Affinity_ev -0.453

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 10.524

PM7_Global_Hardness_ev 5.262

PM7_Global_Softness_ev 0.19004180919802358

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.3155

PM7_Electrophilicity_ev 2.1974991448118586

OPENEYE_Name 2-aminoethanesulfonic acid

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)/f/h4H

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:1,2,3,6,4,5,7/E:(5,6)/CRV:7.6/rA:14nCCNOOOSHHHHHHH/rB:s1;s1;;;;s2d4d5s6;s1;s1;s2;s2;s3;s3;s6;/rC:;1,0,0;-1,0,0;2,1,0;2,-1,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;3.25,.433,0;

Duplicates DB01956_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p0.sdf

Formula	C₂H₇NO₃S
MW	125.14
InChIKey	XOAAWQZATWQOTB-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	0.614
PSA	88.77
MR	24.9712
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.91138
PM7_Total_Energy_ev	-1589.13344
PM7_Electronic_Energy_ev	-6107.06111
PM7_Dipole_Debye	3.43128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	0.453
PM7_COSMO_Area_square_ang	141.45
PM7_COSMO_Volue_cubic_ang	131.56
PM7_Electron_Affinity_ev	-0.453
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	10.524
PM7_Global_Hardness_ev	5.262
PM7_Global_Softness_ev	0.19004180919802358
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.3155
PM7_Electrophilicity_ev	2.1974991448118586
OPENEYE_Name	2-aminoethanesulfonic acid
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)/f/h4H
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:1,2,3,6,4,5,7/E:(5,6)/CRV:7.6/rA:14nCCNOOOSHHHHHHH/rB:s1;s1;;;;s2d4d5s6;s1;s1;s2;s2;s3;s3;s6;/rC:;1,0,0;-1,0,0;2,1,0;2,-1,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;3.25,.433,0;
Duplicates	DB01956_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p0.sdf