CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02311 (2580)

Formula C₃H₈OS₂

MW 124.22

InChIKey OTKFCIVOVKCFHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 3

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 -0.24

logP 1.5511

PSA 61.58

MR 32.4035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.45141

PM7_Total_Energy_ev -1124.72943

PM7_Electronic_Energy_ev -4262.03534

PM7_Dipole_Debye 5.38891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 153.97

PM7_COSMO_Volue_cubic_ang 147.47

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.1260465983224606

OPENEYE_Name methylsulfanyl-[(~{S})-methylsulfinyl]methane

SMILES CSCS(=O)C

Canonical_SMILES CSC[S@@](=O)C

InChI 1/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3

InChI_3D 1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:14cCCCOSSHHHHHHHH/rB:;;;s1s3;s2s3d4;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;-.866,3.5,0;0,2,0;.866,3.5,0;0,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,3.933,0;-1.116,3.067,0;-1.299,3.75,0;.5,2,0;-.5,2,0;

Duplicates DB02311

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02311.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02311.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02311.sdf

Formula	C₃H₈OS₂
MW	124.22
InChIKey	OTKFCIVOVKCFHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	3
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	-0.24
logP	1.5511
PSA	61.58
MR	32.4035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.45141
PM7_Total_Energy_ev	-1124.72943
PM7_Electronic_Energy_ev	-4262.03534
PM7_Dipole_Debye	5.38891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	153.97
PM7_COSMO_Volue_cubic_ang	147.47
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.1260465983224606
OPENEYE_Name	methylsulfanyl-[(~{S})-methylsulfinyl]methane
SMILES	CSCS(=O)C
Canonical_SMILES	CSC[S@@](=O)C
InChI	1/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3
InChI_3D	1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:14cCCCOSSHHHHHHHH/rB:;;;s1s3;s2s3d4;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;-.866,3.5,0;0,2,0;.866,3.5,0;0,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,3.933,0;-1.116,3.067,0;-1.299,3.75,0;.5,2,0;-.5,2,0;
Duplicates	DB02311
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02311.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02311.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02311.sdf