CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14090 (11808)

Formula C₂H₆O₂S

MW 94.13

InChIKey HHVIBTZHLRERCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.7416

PSA 42.52

MR 20.692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.83577

PM7_Total_Energy_ev -1094.12864

PM7_Electronic_Energy_ev -3670.35567

PM7_Dipole_Debye 5.29893

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.893

PM7_LUMO_Energy_ev 1.092

PM7_COSMO_Area_square_ang 116.96

PM7_COSMO_Volue_cubic_ang 104.82

PM7_Electron_Affinity_ev -1.092

PM7_Ionization_Energy_ev 10.893

PM7_Energy_Gap_ev 11.985

PM7_Global_Hardness_ev 5.9925

PM7_Global_Softness_ev 0.1668752607425949

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.498125

PM7_Electrophilicity_ev 2.003746370463079

OPENEYE_Name methylsulfonylmethane

SMILES CS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)C

InChI 1/C2H6O2S/c1-5(2,3)4/h1-2H3

InChI_3D 1S/C2H6O2S/c1-5(2,3)4/h1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:5.6/rA:11nCCOOSHHHHHH/rB:;;;s1s2d3d4;s1;s1;s1;s2;s2;s2;/rC:;0,2,0;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;

Duplicates DB14090

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14090.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14090.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14090.sdf

Formula	C₂H₆O₂S
MW	94.13
InChIKey	HHVIBTZHLRERCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.7416
PSA	42.52
MR	20.692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.83577
PM7_Total_Energy_ev	-1094.12864
PM7_Electronic_Energy_ev	-3670.35567
PM7_Dipole_Debye	5.29893
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.893
PM7_LUMO_Energy_ev	1.092
PM7_COSMO_Area_square_ang	116.96
PM7_COSMO_Volue_cubic_ang	104.82
PM7_Electron_Affinity_ev	-1.092
PM7_Ionization_Energy_ev	10.893
PM7_Energy_Gap_ev	11.985
PM7_Global_Hardness_ev	5.9925
PM7_Global_Softness_ev	0.1668752607425949
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.498125
PM7_Electrophilicity_ev	2.003746370463079
OPENEYE_Name	methylsulfonylmethane
SMILES	CS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)C
InChI	1/C2H6O2S/c1-5(2,3)4/h1-2H3
InChI_3D	1S/C2H6O2S/c1-5(2,3)4/h1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:5.6/rA:11nCCOOSHHHHHH/rB:;;;s1s2d3d4;s1;s1;s1;s2;s2;s2;/rC:;0,2,0;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;
Duplicates	DB14090
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14090.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14090.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14090.sdf