CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03635 (3914)

Formula C₂H₆O₃S

MW 110.13

InChIKey CCIVGXIOQKPBKL-TULZNQERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 0.9749

PSA 62.75

MR 22.2638

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.61527

PM7_Total_Energy_ev -1389.74844

PM7_Electronic_Energy_ev -4936.47904

PM7_Dipole_Debye 3.67673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.339

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 126.06

PM7_COSMO_Volue_cubic_ang 115.09

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 11.339

PM7_Energy_Gap_ev 11.93

PM7_Global_Hardness_ev 5.965

PM7_Global_Softness_ev 0.16764459346186086

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.49125

PM7_Electrophilicity_ev 2.420777535624476

OPENEYE_Name ethanesulfonic acid

SMILES CCS(=O)(=O)O

Canonical_SMILES CCS(=O)(=O)O

InChI 1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/f/h3H

InChI_3D 1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(3,4,5)/F:1,2,5,3,4,6/E:(4,5)/CRV:6.6/rA:12nCCOOOSHHHHHH/rB:s1;;;;s2d3d4s5;s1;s1;s1;s2;s2;s5;/rC:;0,1,0;-1,2,0;1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.433,3.25,0;

Duplicates DB03635

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03635.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03635.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03635.sdf

Formula	C₂H₆O₃S
MW	110.13
InChIKey	CCIVGXIOQKPBKL-TULZNQERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	0.9749
PSA	62.75
MR	22.2638
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.61527
PM7_Total_Energy_ev	-1389.74844
PM7_Electronic_Energy_ev	-4936.47904
PM7_Dipole_Debye	3.67673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.339
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	126.06
PM7_COSMO_Volue_cubic_ang	115.09
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	11.339
PM7_Energy_Gap_ev	11.93
PM7_Global_Hardness_ev	5.965
PM7_Global_Softness_ev	0.16764459346186086
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.49125
PM7_Electrophilicity_ev	2.420777535624476
OPENEYE_Name	ethanesulfonic acid
SMILES	CCS(=O)(=O)O
Canonical_SMILES	CCS(=O)(=O)O
InChI	1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/f/h3H
InChI_3D	1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(3,4,5)/F:1,2,5,3,4,6/E:(4,5)/CRV:6.6/rA:12nCCOOOSHHHHHH/rB:s1;;;;s2d3d4s5;s1;s1;s1;s2;s2;s5;/rC:;0,1,0;-1,2,0;1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.433,3.25,0;
Duplicates	DB03635
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03635.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03635.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03635.sdf