CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44111 (13328)

Formula C₃H₆O₂S

MW 106.14

InChIKey DKIDEFUBRARXTE-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 3

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 -0.11

logP 0.3909

PSA 76.1

MR 26.2358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.0222

PM7_Total_Energy_ev -1217.44032

PM7_Electronic_Energy_ev -4284.72131

PM7_Dipole_Debye 0.10372

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 135.21

PM7_COSMO_Volue_cubic_ang 124.04

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.781797239479545

OPENEYE_Name 3-sulfanylpropanoic acid

SMILES C(=O)(CCS)O

Canonical_SMILES OC(=O)CCS

InChI 1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/f/h4H

InChI_3D 1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(4,5)/F:2,3,1,5,4,6/rA:12nCCCOOSHHHHHH/rB:s1;s2;d1;s1;s3;s2;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1.25,-3.0311,0;

Duplicates ChEBI44111

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44111.sdf

Formula	C₃H₆O₂S
MW	106.14
InChIKey	DKIDEFUBRARXTE-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	3
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	-0.11
logP	0.3909
PSA	76.1
MR	26.2358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.0222
PM7_Total_Energy_ev	-1217.44032
PM7_Electronic_Energy_ev	-4284.72131
PM7_Dipole_Debye	0.10372
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	135.21
PM7_COSMO_Volue_cubic_ang	124.04
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.781797239479545
OPENEYE_Name	3-sulfanylpropanoic acid
SMILES	C(=O)(CCS)O
Canonical_SMILES	OC(=O)CCS
InChI	1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/f/h4H
InChI_3D	1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(4,5)/F:2,3,1,5,4,6/rA:12nCCCOOSHHHHHH/rB:s1;s2;d1;s1;s3;s2;s2;s3;s3;s5;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1.25,-3.0311,0;
Duplicates	ChEBI44111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44111.sdf