CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15429 (12459)

Formula C₂H₄O₂S

MW 92.11

InChIKey CWERGRDVMFNCDR-TULZNQERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.0008

PSA 76.1

MR 21.4288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.8102

PM7_Total_Energy_ev -1067.33943

PM7_Electronic_Energy_ev -3279.10544

PM7_Dipole_Debye 3.12951

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 116.05

PM7_COSMO_Volue_cubic_ang 102.6

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.8377870197360737

OPENEYE_Name 2-sulfanylacetic acid

SMILES C(=O)(CS)O

Canonical_SMILES OC(=O)CS

InChI 1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/f/h3H

InChI_3D 1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

AuxInfo 1/1/N:2,1,3,4,5/E:(3,4)/F:2,1,4,3,5/rA:9nCCOOSHHHH/rB:s1;d1;s1;s2;s2;s2;s4;s5;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-.75,-2.1651,0;

Duplicates DB15429

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15429.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15429.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15429.sdf

Formula	C₂H₄O₂S
MW	92.11
InChIKey	CWERGRDVMFNCDR-TULZNQERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.0008
PSA	76.1
MR	21.4288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.8102
PM7_Total_Energy_ev	-1067.33943
PM7_Electronic_Energy_ev	-3279.10544
PM7_Dipole_Debye	3.12951
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	116.05
PM7_COSMO_Volue_cubic_ang	102.6
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.8377870197360737
OPENEYE_Name	2-sulfanylacetic acid
SMILES	C(=O)(CS)O
Canonical_SMILES	OC(=O)CS
InChI	1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/f/h3H
InChI_3D	1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
AuxInfo	1/1/N:2,1,3,4,5/E:(3,4)/F:2,1,4,3,5/rA:9nCCOOSHHHH/rB:s1;d1;s1;s2;s2;s2;s4;s5;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-.75,-2.1651,0;
Duplicates	DB15429
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15429.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15429.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15429.sdf