CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01093 (1279)

Formula C₂H₆OS

MW 78.13

InChIKey IAZDPXIOMUYVGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 0.8604

PSA 36.28

MR 20.0055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.3058

PM7_Total_Energy_ev -798.29802

PM7_Electronic_Energy_ev -2484.91966

PM7_Dipole_Debye 4.67619

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev 1.268

PM7_COSMO_Area_square_ang 109.65

PM7_COSMO_Volue_cubic_ang 96.72

PM7_Electron_Affinity_ev -1.268

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 9.905

PM7_Global_Hardness_ev 4.9525

PM7_Global_Softness_ev 0.20191822311963656

PM7_Chemical_Potential_ev -3.6845

PM7_Electronigativity_ev 3.6845

PM7_Back_Donation_Energy_ev -1.238125

PM7_Electrophilicity_ev 1.3705744825845532

OPENEYE_Name methylsulfinylmethane

SMILES CS(=O)C

Canonical_SMILES CS(=O)C

InChI 1/C2H6OS/c1-4(2)3/h1-2H3

InChI_3D 1S/C2H6OS/c1-4(2)3/h1-2H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2)/rA:10nCCOSHHHHHH/rB:;;s1s2d3;s1;s1;s1;s2;s2;s2;/rC:;-.866,1.5,0;.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;

Duplicates DB01093

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01093.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01093.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01093.sdf

Formula	C₂H₆OS
MW	78.13
InChIKey	IAZDPXIOMUYVGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	0.8604
PSA	36.28
MR	20.0055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.3058
PM7_Total_Energy_ev	-798.29802
PM7_Electronic_Energy_ev	-2484.91966
PM7_Dipole_Debye	4.67619
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	1.268
PM7_COSMO_Area_square_ang	109.65
PM7_COSMO_Volue_cubic_ang	96.72
PM7_Electron_Affinity_ev	-1.268
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	9.905
PM7_Global_Hardness_ev	4.9525
PM7_Global_Softness_ev	0.20191822311963656
PM7_Chemical_Potential_ev	-3.6845
PM7_Electronigativity_ev	3.6845
PM7_Back_Donation_Energy_ev	-1.238125
PM7_Electrophilicity_ev	1.3705744825845532
OPENEYE_Name	methylsulfinylmethane
SMILES	CS(=O)C
Canonical_SMILES	CS(=O)C
InChI	1/C2H6OS/c1-4(2)3/h1-2H3
InChI_3D	1S/C2H6OS/c1-4(2)3/h1-2H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2)/rA:10nCCOSHHHHHH/rB:;;s1s2d3;s1;s1;s1;s2;s2;s2;/rC:;-.866,1.5,0;.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;
Duplicates	DB01093
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01093.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01093.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01093.sdf