CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195451_t0 (108527)

Formula C₅H₁₀O₂S

MW 134.19

InChIKey HFABMVXGFGEPKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.3009

PSA 62.6

MR 35.1018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.20878

PM7_Total_Energy_ev -1516.61142

PM7_Electronic_Energy_ev -6503.6745

PM7_Dipole_Debye 2.58371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 172.5

PM7_COSMO_Volue_cubic_ang 166.67

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.2642905857258158

OPENEYE_Name 1-hydroxy-4-methylsulfanyl-butan-2-one

SMILES C(=O)(CCSC)CO

Canonical_SMILES CSCCC(=O)CO

InChI 1/C5H10O2S/c1-8-3-2-5(7)4-6/h6H,2-4H2,1H3

InChI_3D 1S/C5H10O2S/c1-8-3-2-5(7)4-6/h6H,2-4H2,1H3

AuxInfo 1/0/N:2,3,5,4,1,7,6,8/rA:18nCCCCCOOSHHHHHHHHHH/rB:;s1;s1;s3;d1;s4;s2s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-2,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-1,1.7321,0;-1.5,-2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.5,1.7321,0;

Duplicates ChEBI195451_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t0.sdf

Formula	C₅H₁₀O₂S
MW	134.19
InChIKey	HFABMVXGFGEPKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.3009
PSA	62.6
MR	35.1018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.20878
PM7_Total_Energy_ev	-1516.61142
PM7_Electronic_Energy_ev	-6503.6745
PM7_Dipole_Debye	2.58371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	172.5
PM7_COSMO_Volue_cubic_ang	166.67
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.2642905857258158
OPENEYE_Name	1-hydroxy-4-methylsulfanyl-butan-2-one
SMILES	C(=O)(CCSC)CO
Canonical_SMILES	CSCCC(=O)CO
InChI	1/C5H10O2S/c1-8-3-2-5(7)4-6/h6H,2-4H2,1H3
InChI_3D	1S/C5H10O2S/c1-8-3-2-5(7)4-6/h6H,2-4H2,1H3
AuxInfo	1/0/N:2,3,5,4,1,7,6,8/rA:18nCCCCCOOSHHHHHHHHHH/rB:;s1;s1;s3;d1;s4;s2s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-2,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-1,1.7321,0;-1.5,-2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.5,1.7321,0;
Duplicates	ChEBI195451_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t0.sdf