CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195451_t1 (108528)

Formula C₅H₁₀O₂S

MW 134.19

InChIKey MLEHCJZJKIQERB-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 1

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 0.04

logP 0.2993

PSA 62.6

MR 35.1018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.40582

PM7_Total_Energy_ev -1516.3141

PM7_Electronic_Energy_ev -6537.27685

PM7_Dipole_Debye 3.82944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 171.67

PM7_COSMO_Volue_cubic_ang 167.14

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.3595

PM7_Electronigativity_ev 4.3595

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.2117118875829163

OPENEYE_Name (2~{S})-2-hydroxy-4-methylsulfanyl-butanal

SMILES C(CCSC)(C=O)O

Canonical_SMILES CSCC[C@@H](C=O)O

InChI 1/C5H10O2S/c1-8-3-2-5(7)4-6/h4-5,7H,2-3H2,1H3

InChI_3D 1S/C5H10O2S/c1-8-3-2-5(7)4-6/h4-5,7H,2-3H2,1H3/t5-/m0/s1

AuxInfo 1/0/N:2,3,5,4,1,7,6,8/rA:18cCCCCCOOSHHHHHHHHHH/rB:;s1;s1;s3;s1;d4;s2s5;s1;s2;s2;s2;s3;s3;s4;s5;s5;s6;/rC:;2,-2,0;1,0,0;-1,0,0;2,0,0;0,-1,0;-1.5,.866,0;2,-1,0;0,.5,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2,.5,0;2.5,0,0;-.433,-1.25,0;

Duplicates ChEBI195451_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t1.sdf

Formula	C₅H₁₀O₂S
MW	134.19
InChIKey	MLEHCJZJKIQERB-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	1
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	0.04
logP	0.2993
PSA	62.6
MR	35.1018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.40582
PM7_Total_Energy_ev	-1516.3141
PM7_Electronic_Energy_ev	-6537.27685
PM7_Dipole_Debye	3.82944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	171.67
PM7_COSMO_Volue_cubic_ang	167.14
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.3595
PM7_Electronigativity_ev	4.3595
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.2117118875829163
OPENEYE_Name	(2~{S})-2-hydroxy-4-methylsulfanyl-butanal
SMILES	C(CCSC)(C=O)O
Canonical_SMILES	CSCC[C@@H](C=O)O
InChI	1/C5H10O2S/c1-8-3-2-5(7)4-6/h4-5,7H,2-3H2,1H3
InChI_3D	1S/C5H10O2S/c1-8-3-2-5(7)4-6/h4-5,7H,2-3H2,1H3/t5-/m0/s1
AuxInfo	1/0/N:2,3,5,4,1,7,6,8/rA:18cCCCCCOOSHHHHHHHHHH/rB:;s1;s1;s3;s1;d4;s2s5;s1;s2;s2;s2;s3;s3;s4;s5;s5;s6;/rC:;2,-2,0;1,0,0;-1,0,0;2,0,0;0,-1,0;-1.5,.866,0;2,-1,0;0,.5,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2,.5,0;2.5,0,0;-.433,-1.25,0;
Duplicates	ChEBI195451_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195451_t1.sdf