CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193958 (107296)

Formula C₅H₁₀OS

MW 118.19

InChIKey QJDRJTFSPVQEDV-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.4889

PSA 55.87

MR 34.278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.57187

PM7_Total_Energy_ev -1221.83052

PM7_Electronic_Energy_ev -5378.94033

PM7_Dipole_Debye 1.59043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 158

PM7_COSMO_Volue_cubic_ang 158.16

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -5.418

PM7_Electronigativity_ev 5.418

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 3.4260882352941175

OPENEYE_Name (2~{S})-2-methylbutanethioic S-acid

SMILES C(=O)(C(C)CC)S

Canonical_SMILES C[C@H](C(=O)S)CC

InChI 1/C5H10OS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h7H

InChI_3D 1S/C5H10OS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7/F:m/rA:17cCCCCCOSHHHHHHHHHH/rB:;;s2;s1s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI193958

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193958.sdf

Formula	C₅H₁₀OS
MW	118.19
InChIKey	QJDRJTFSPVQEDV-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.4889
PSA	55.87
MR	34.278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.57187
PM7_Total_Energy_ev	-1221.83052
PM7_Electronic_Energy_ev	-5378.94033
PM7_Dipole_Debye	1.59043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	158
PM7_COSMO_Volue_cubic_ang	158.16
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-5.418
PM7_Electronigativity_ev	5.418
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	3.4260882352941175
OPENEYE_Name	(2~{S})-2-methylbutanethioic S-acid
SMILES	C(=O)(C(C)CC)S
Canonical_SMILES	C[C@H](C(=O)S)CC
InChI	1/C5H10OS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h7H
InChI_3D	1S/C5H10OS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7/F:m/rA:17cCCCCCOSHHHHHHHHHH/rB:;;s2;s1s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI193958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193958.sdf