CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06633 (5968)

Formula C₂H₆ClNO₃S

MW 159.59

InChIKey NMMHHSLZJLPMEG-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 1.0893

PSA 74.78

MR 29.8615

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.23041

PM7_Total_Energy_ev -1841.43353

PM7_Electronic_Energy_ev -7225.44893

PM7_Dipole_Debye 2.63008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 163.08

PM7_COSMO_Volue_cubic_ang 155.37

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 9.604

PM7_Global_Hardness_ev 4.802

PM7_Global_Softness_ev 0.20824656393169513

PM7_Chemical_Potential_ev -5.395

PM7_Electronigativity_ev 5.395

PM7_Back_Donation_Energy_ev -1.2005

PM7_Electrophilicity_ev 3.0306148479800084

OPENEYE_Name 2-(chloroamino)ethanesulfonic acid

SMILES C(CS(=O)(=O)O)NCl

Canonical_SMILES ClNCCS(=O)(=O)O

InChI 1/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)/f/h5H

InChI_3D 1S/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)

AuxInfo 1/1/N:1,2,8,3,4,5,6,7/E:(5,6,7)/F:1,2,8,3,6,4,5,7/E:(6,7)/CRV:8.6/rA:14nCCNOOOSClHHHHHH/rB:s1;s1;;;;s2d4d5s6;s3;s1;s1;s2;s2;s3;s6;/rC:;1,0,0;-1,0,0;2,1,0;2,-1,0;3,0,0;2,0,0;-1.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,.433,0;3.25,.433,0;

Duplicates DB06633

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06633.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06633.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06633.sdf

Formula	C₂H₆ClNO₃S
MW	159.59
InChIKey	NMMHHSLZJLPMEG-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	1.0893
PSA	74.78
MR	29.8615
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.23041
PM7_Total_Energy_ev	-1841.43353
PM7_Electronic_Energy_ev	-7225.44893
PM7_Dipole_Debye	2.63008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	163.08
PM7_COSMO_Volue_cubic_ang	155.37
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	9.604
PM7_Global_Hardness_ev	4.802
PM7_Global_Softness_ev	0.20824656393169513
PM7_Chemical_Potential_ev	-5.395
PM7_Electronigativity_ev	5.395
PM7_Back_Donation_Energy_ev	-1.2005
PM7_Electrophilicity_ev	3.0306148479800084
OPENEYE_Name	2-(chloroamino)ethanesulfonic acid
SMILES	C(CS(=O)(=O)O)NCl
Canonical_SMILES	ClNCCS(=O)(=O)O
InChI	1/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)/f/h5H
InChI_3D	1S/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)
AuxInfo	1/1/N:1,2,8,3,4,5,6,7/E:(5,6,7)/F:1,2,8,3,6,4,5,7/E:(6,7)/CRV:8.6/rA:14nCCNOOOSClHHHHHH/rB:s1;s1;;;;s2d4d5s6;s3;s1;s1;s2;s2;s3;s6;/rC:;1,0,0;-1,0,0;2,1,0;2,-1,0;3,0,0;2,0,0;-1.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,.433,0;3.25,.433,0;
Duplicates	DB06633
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06633.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06633.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06633.sdf