CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3182_m2 (1081)

Formula CH₄O₃S

MW 96.1

InChIKey AFVFQIVMOAPDHO-QEZKKOIZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 1

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 -1.43

logP 0.5848

PSA 62.75

MR 17.4568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.49347

PM7_Total_Energy_ev -1239.82503

PM7_Electronic_Energy_ev -3836.72033

PM7_Dipole_Debye 3.62584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.646

PM7_LUMO_Energy_ev 0.557

PM7_COSMO_Area_square_ang 108.04

PM7_COSMO_Volue_cubic_ang 93.28

PM7_Electron_Affinity_ev -0.557

PM7_Ionization_Energy_ev 11.646

PM7_Energy_Gap_ev 12.203

PM7_Global_Hardness_ev 6.1015

PM7_Global_Softness_ev 0.1638941243956404

PM7_Chemical_Potential_ev -5.5445

PM7_Electronigativity_ev 5.5445

PM7_Back_Donation_Energy_ev -1.525375

PM7_Electrophilicity_ev 2.5191739940998117

OPENEYE_Name methanesulfonic acid

SMILES CS(=O)(=O)O

Canonical_SMILES CS(=O)(=O)O

InChI 1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H

InChI_3D 1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3,4)/F:1,4,2,3,5/E:(3,4)/CRV:5.6/rA:9nCOOOSHHHH/rB:;;;s1d2d3s4;s1;s1;s1;s4;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,2.25,0;

Duplicates ChEBI3182_m2;ChEBI4379_m2;ChEBI4683_m1;ChEBI5003_m1;ChEBI7497_m2;ChEBI8021_m2;ChEBI24624_m2;ChEBI27376;ChEBI31274_m1;ChEBI31274_m3;ChEBI31347_m2;ChEBI31487_m2;ChEBI31490_m2;ChEBI31499_m2;ChEBI31587_m1;ChEBI31641_m2;ChEBI31690_m2;ChEBI32121_m1;ChEBI32218_m2;ChEBI32218_m3;ChEBI32233_m2;ChEBI34502_m2;ChEBI34704_m2;ChEBI34706_m2;ChEBI48409_m2;ChEBI53749_m2;ChEBI53757_m5;ChEBI53779_m2;ChEBI53779_m3;ChEBI59756_m2;ChEBI70710_m2;ChEBI70743_m2;ChEBI72299_m2;ChEBI75048_m2;ChEBI77568_m2;ChEBI77779_m2;ChEBI77782_m1;ChEBI77785_m1;ChEBI81707_m2;ChEBI85995_m2;ChEBI90948_m2;ChEBI131331_m2;ChEBI181474_m1;ChEBI182802_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3182_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3182_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3182_m2.sdf

Formula	CH₄O₃S
MW	96.1
InChIKey	AFVFQIVMOAPDHO-QEZKKOIZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	1
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	-1.43
logP	0.5848
PSA	62.75
MR	17.4568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.49347
PM7_Total_Energy_ev	-1239.82503
PM7_Electronic_Energy_ev	-3836.72033
PM7_Dipole_Debye	3.62584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.646
PM7_LUMO_Energy_ev	0.557
PM7_COSMO_Area_square_ang	108.04
PM7_COSMO_Volue_cubic_ang	93.28
PM7_Electron_Affinity_ev	-0.557
PM7_Ionization_Energy_ev	11.646
PM7_Energy_Gap_ev	12.203
PM7_Global_Hardness_ev	6.1015
PM7_Global_Softness_ev	0.1638941243956404
PM7_Chemical_Potential_ev	-5.5445
PM7_Electronigativity_ev	5.5445
PM7_Back_Donation_Energy_ev	-1.525375
PM7_Electrophilicity_ev	2.5191739940998117
OPENEYE_Name	methanesulfonic acid
SMILES	CS(=O)(=O)O
Canonical_SMILES	CS(=O)(=O)O
InChI	1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H
InChI_3D	1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3,4)/F:1,4,2,3,5/E:(3,4)/CRV:5.6/rA:9nCOOOSHHHH/rB:;;;s1d2d3s4;s1;s1;s1;s4;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,2.25,0;
Duplicates	ChEBI3182_m2;ChEBI4379_m2;ChEBI4683_m1;ChEBI5003_m1;ChEBI7497_m2;ChEBI8021_m2;ChEBI24624_m2;ChEBI27376;ChEBI31274_m1;ChEBI31274_m3;ChEBI31347_m2;ChEBI31487_m2;ChEBI31490_m2;ChEBI31499_m2;ChEBI31587_m1;ChEBI31641_m2;ChEBI31690_m2;ChEBI32121_m1;ChEBI32218_m2;ChEBI32218_m3;ChEBI32233_m2;ChEBI34502_m2;ChEBI34704_m2;ChEBI34706_m2;ChEBI48409_m2;ChEBI53749_m2;ChEBI53757_m5;ChEBI53779_m2;ChEBI53779_m3;ChEBI59756_m2;ChEBI70710_m2;ChEBI70743_m2;ChEBI72299_m2;ChEBI75048_m2;ChEBI77568_m2;ChEBI77779_m2;ChEBI77782_m1;ChEBI77785_m1;ChEBI81707_m2;ChEBI85995_m2;ChEBI90948_m2;ChEBI131331_m2;ChEBI181474_m1;ChEBI182802_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3182_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3182_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3182_m2.sdf