CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13321 (11057)

Formula CH₃IO₃S

MW 222

InChIKey RDFJFVXMRYVOAC-TULZNQERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 8

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 -0.08

logP 1.3475

PSA 62.75

MR 30.4198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.49452

PM7_Total_Energy_ev -1449.52133

PM7_Electronic_Energy_ev -4720.82416

PM7_Dipole_Debye 3.67448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 139.69

PM7_COSMO_Volue_cubic_ang 133.51

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.369126772377963

OPENEYE_Name iodomethanesulfonic acid

SMILES C(S(=O)(=O)O)I

Canonical_SMILES ICS(=O)(=O)O

InChI 1/CH3IO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5)/f/h3H

InChI_3D 1S/CH3IO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5)

AuxInfo 1/1/N:1,6,2,3,4,5/E:(3,4,5)/F:1,6,4,2,3,5/E:(4,5)/CRV:6.6/rA:9nCOOOSIHHH/rB:;;;s1d2d3s4;s1;s1;s1;s4;/rC:;1,-1,0;-1,-1,0;0,-2,0;0,-1,0;0,1,0;.5,0,0;-.5,0,0;.433,-2.25,0;

Duplicates DB13321

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13321.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13321.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13321.sdf

Formula	CH₃IO₃S
MW	222
InChIKey	RDFJFVXMRYVOAC-TULZNQERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	8
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	-0.08
logP	1.3475
PSA	62.75
MR	30.4198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.49452
PM7_Total_Energy_ev	-1449.52133
PM7_Electronic_Energy_ev	-4720.82416
PM7_Dipole_Debye	3.67448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	139.69
PM7_COSMO_Volue_cubic_ang	133.51
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.369126772377963
OPENEYE_Name	iodomethanesulfonic acid
SMILES	C(S(=O)(=O)O)I
Canonical_SMILES	ICS(=O)(=O)O
InChI	1/CH3IO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5)/f/h3H
InChI_3D	1S/CH3IO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5)
AuxInfo	1/1/N:1,6,2,3,4,5/E:(3,4,5)/F:1,6,4,2,3,5/E:(4,5)/CRV:6.6/rA:9nCOOOSIHHH/rB:;;;s1d2d3s4;s1;s1;s1;s4;/rC:;1,-1,0;-1,-1,0;0,-2,0;0,-1,0;0,1,0;.5,0,0;-.5,0,0;.433,-2.25,0;
Duplicates	DB13321
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13321.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13321.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13321.sdf