CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3049_m2 (995)

Formula CH₃O₃S

MW 95.09

InChIKey AFVFQIVMOAPDHO-XPVHPRBCNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP 0.5848

PSA 62.75

MR 17.4568

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.54175

PM7_Total_Energy_ev -1227.97536

PM7_Electronic_Energy_ev -3666.6795

PM7_Dipole_Debye 4.0296

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -5.471

PM7_LUMO_Energy_ev 7.417

PM7_COSMO_Area_square_ang 104.59

PM7_COSMO_Volue_cubic_ang 90.13

PM7_Electron_Affinity_ev -7.417

PM7_Ionization_Energy_ev 5.471

PM7_Energy_Gap_ev 12.888

PM7_Global_Hardness_ev 6.444

PM7_Global_Softness_ev 0.15518311607697083

PM7_Chemical_Potential_ev 0.973

PM7_Electronigativity_ev -0.973

PM7_Back_Donation_Energy_ev -1.611

PM7_Electrophilicity_ev 0.07345817815021725

OPENEYE_Name methanesulfonate

SMILES CS(=O)(=O)[O-]

Canonical_SMILES CS(=O)(=O)O

InChI 1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1/fCH3O3S/q-1

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:m/E:m/CRV:5.6/rA:8nCO-OOSHHH/rB:;;;s1s2d3d4;s1;s1;s1;/rC:;0,2,0;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;

Duplicates ChEBI3049_m2;ChEBI3134_m2;ChEBI4709_m2;ChEBI25224;ChEBI31460_m2;ChEBI34932_m2;ChEBI34932_m3;ChEBI50194_m2;ChEBI50240_m2;ChEBI59190_m2;ChEBI59191_m2;ChEBI63881_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3049_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3049_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3049_m2.sdf

Formula	CH₃O₃S
MW	95.09
InChIKey	AFVFQIVMOAPDHO-XPVHPRBCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	0.5848
PSA	62.75
MR	17.4568
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.54175
PM7_Total_Energy_ev	-1227.97536
PM7_Electronic_Energy_ev	-3666.6795
PM7_Dipole_Debye	4.0296
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-5.471
PM7_LUMO_Energy_ev	7.417
PM7_COSMO_Area_square_ang	104.59
PM7_COSMO_Volue_cubic_ang	90.13
PM7_Electron_Affinity_ev	-7.417
PM7_Ionization_Energy_ev	5.471
PM7_Energy_Gap_ev	12.888
PM7_Global_Hardness_ev	6.444
PM7_Global_Softness_ev	0.15518311607697083
PM7_Chemical_Potential_ev	0.973
PM7_Electronigativity_ev	-0.973
PM7_Back_Donation_Energy_ev	-1.611
PM7_Electrophilicity_ev	0.07345817815021725
OPENEYE_Name	methanesulfonate
SMILES	CS(=O)(=O)[O-]
Canonical_SMILES	CS(=O)(=O)O
InChI	1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1/fCH3O3S/q-1
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:m/E:m/CRV:5.6/rA:8nCO-OOSHHH/rB:;;;s1s2d3d4;s1;s1;s1;/rC:;0,2,0;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;
Duplicates	ChEBI3049_m2;ChEBI3134_m2;ChEBI4709_m2;ChEBI25224;ChEBI31460_m2;ChEBI34932_m2;ChEBI34932_m3;ChEBI50194_m2;ChEBI50240_m2;ChEBI59190_m2;ChEBI59191_m2;ChEBI63881_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3049_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3049_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3049_m2.sdf