CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06782_s0 (6104)

Formula C₃H₈OS₂

MW 124.22

InChIKey WQABCVAJNWAXTE-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 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.2069

PSA 97.83

MR 33.5548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.99792

PM7_Total_Energy_ev -1125.44472

PM7_Electronic_Energy_ev -4432.74909

PM7_Dipole_Debye 3.88046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 151.49

PM7_COSMO_Volue_cubic_ang 149.85

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.4459552023121387

OPENEYE_Name (2~{S})-2,3-bis(sulfanyl)propan-1-ol

SMILES C(C(CS)S)O

Canonical_SMILES OC[C@@H](CS)S

InChI 1/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

InChI_3D 1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2/t3-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:14cCCCOSSHHHHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;3.25,.433,0;.567,1.25,0;

Duplicates DB06782_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06782_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06782_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06782_s0.sdf

Formula	C₃H₈OS₂
MW	124.22
InChIKey	WQABCVAJNWAXTE-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	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.2069
PSA	97.83
MR	33.5548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.99792
PM7_Total_Energy_ev	-1125.44472
PM7_Electronic_Energy_ev	-4432.74909
PM7_Dipole_Debye	3.88046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	151.49
PM7_COSMO_Volue_cubic_ang	149.85
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.4459552023121387
OPENEYE_Name	(2~{S})-2,3-bis(sulfanyl)propan-1-ol
SMILES	C(C(CS)S)O
Canonical_SMILES	OC[C@@H](CS)S
InChI	1/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
InChI_3D	1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2/t3-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:14cCCCOSSHHHHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;3.25,.433,0;.567,1.25,0;
Duplicates	DB06782_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06782_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06782_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06782_s0.sdf