CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01956_p7 (2199)

Formula C₂H₇NO₃S

MW 125.14

InChIKey XOAAWQZATWQOTB-TULZNQERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.98

logP -0.8031

PSA 90.39

MR 26.2289

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.77743

PM7_Total_Energy_ev -1587.26179

PM7_Electronic_Energy_ev -6182.83525

PM7_Dipole_Debye 18.8562

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 138.32

PM7_COSMO_Volue_cubic_ang 128.9

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.8632924101832025

OPENEYE_Name 2-azaniumylethanesulfonate

SMILES C(CS(=O)(=O)[O-])[NH3+]

Canonical_SMILES [NH3+]CCS(=O)(=O)O

InChI 1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:m/E:m/CRV:7.6/rA:14nCCN+OOO-SHHHHHHH/rB:s1;s1;;;;s2d4d5s6;s1;s1;s2;s2;s3;s3;s3;/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,.5,0;1.5,0,0;1,-.5,0;

Duplicates DB01956_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p7.sdf

Formula	C₂H₇NO₃S
MW	125.14
InChIKey	XOAAWQZATWQOTB-TULZNQERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.98
logP	-0.8031
PSA	90.39
MR	26.2289
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.77743
PM7_Total_Energy_ev	-1587.26179
PM7_Electronic_Energy_ev	-6182.83525
PM7_Dipole_Debye	18.8562
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	138.32
PM7_COSMO_Volue_cubic_ang	128.9
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.8632924101832025
OPENEYE_Name	2-azaniumylethanesulfonate
SMILES	C(CS(=O)(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+]CCS(=O)(=O)O
InChI	1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H
InChI_3D	1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:m/E:m/CRV:7.6/rA:14nCCN+OOO-SHHHHHHH/rB:s1;s1;;;;s2d4d5s6;s1;s1;s2;s2;s3;s3;s3;/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,.5,0;1.5,0,0;1,-.5,0;
Duplicates	DB01956_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01956_p7.sdf