CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03163 (3439)

Formula C₅H₁₀O₄S₂

MW 198.25

InChIKey CRNXHFXAXBWIRH-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP 1.2772

PSA 105.12

MR 44.4758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.9421

PM7_Total_Energy_ev -2284.29584

PM7_Electronic_Energy_ev -10648.75902

PM7_Dipole_Debye 1.37888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 211.56

PM7_COSMO_Volue_cubic_ang 214.51

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.7866399627387053

OPENEYE_Name 2-acetonylsulfanylethanesulfonic acid

SMILES C(=O)(C)CSCCS(=O)(=O)O

Canonical_SMILES CC(=O)CSCCS(=O)(=O)O

InChI 1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/f/h7H

InChI_3D 1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

AuxInfo 1/1/N:2,4,5,3,1,6,7,8,9,10,11/E:(7,8,9)/F:2,4,5,3,1,6,9,7,8,10,11/E:(8,9)/CRV:11.6/rA:21nCCCCCOOOOSSHHHHHHHHHH/rB:s1;s1;;s4;d1;;;;s3s4;s5d7d8s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-3.366,3.8301,0;-1.634,4.8301,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5,5.1962,0;

Duplicates DB03163

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03163.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03163.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03163.sdf

Formula	C₅H₁₀O₄S₂
MW	198.25
InChIKey	CRNXHFXAXBWIRH-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	1.2772
PSA	105.12
MR	44.4758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.9421
PM7_Total_Energy_ev	-2284.29584
PM7_Electronic_Energy_ev	-10648.75902
PM7_Dipole_Debye	1.37888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	211.56
PM7_COSMO_Volue_cubic_ang	214.51
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.7866399627387053
OPENEYE_Name	2-acetonylsulfanylethanesulfonic acid
SMILES	C(=O)(C)CSCCS(=O)(=O)O
Canonical_SMILES	CC(=O)CSCCS(=O)(=O)O
InChI	1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/f/h7H
InChI_3D	1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
AuxInfo	1/1/N:2,4,5,3,1,6,7,8,9,10,11/E:(7,8,9)/F:2,4,5,3,1,6,9,7,8,10,11/E:(8,9)/CRV:11.6/rA:21nCCCCCOOOOSSHHHHHHHHHH/rB:s1;s1;;s4;d1;;;;s3s4;s5d7d8s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-3.366,3.8301,0;-1.634,4.8301,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5,5.1962,0;
Duplicates	DB03163
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03163.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03163.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03163.sdf