CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38736_s0 (12468)

Formula C₄H₁₀O₂S

MW 122.18

InChIKey BKPCDGKOQNYNOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 3

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 -1.34

logP 0.613

PSA 56.51

MR 30.7813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.41934

PM7_Total_Energy_ev -1393.29084

PM7_Electronic_Energy_ev -5729.02205

PM7_Dipole_Debye 3.27821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev 1.223

PM7_COSMO_Area_square_ang 157.08

PM7_COSMO_Volue_cubic_ang 150.58

PM7_Electron_Affinity_ev -1.223

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 9.734

PM7_Global_Hardness_ev 4.867

PM7_Global_Softness_ev 0.20546537908362442

PM7_Chemical_Potential_ev -3.644

PM7_Electronigativity_ev 3.644

PM7_Back_Donation_Energy_ev -1.21675

PM7_Electrophilicity_ev 1.3641602629956853

OPENEYE_Name 2-[(~{S})-ethylsulfinyl]ethanol

SMILES CCS(=O)CCO

Canonical_SMILES OCC[S@@](=O)CC

InChI 1/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3

InChI_3D 1S/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3/t7-/m0/s1

AuxInfo 1/0/N:1,3,2,4,6,5,7/rA:17cCCCCOOSHHHHHHHHHH/rB:;s1;s2;;s2;s3s4d5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s6;/rC:;-1.7321,3,0;0,1,0;-.866,2.5,0;.866,2.5,0;-2.5981,3.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;-3.0311,3.25,0;

Duplicates ChEBI38736_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38736_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38736_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38736_s0.sdf

Formula	C₄H₁₀O₂S
MW	122.18
InChIKey	BKPCDGKOQNYNOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	3
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	-1.34
logP	0.613
PSA	56.51
MR	30.7813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.41934
PM7_Total_Energy_ev	-1393.29084
PM7_Electronic_Energy_ev	-5729.02205
PM7_Dipole_Debye	3.27821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	1.223
PM7_COSMO_Area_square_ang	157.08
PM7_COSMO_Volue_cubic_ang	150.58
PM7_Electron_Affinity_ev	-1.223
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	9.734
PM7_Global_Hardness_ev	4.867
PM7_Global_Softness_ev	0.20546537908362442
PM7_Chemical_Potential_ev	-3.644
PM7_Electronigativity_ev	3.644
PM7_Back_Donation_Energy_ev	-1.21675
PM7_Electrophilicity_ev	1.3641602629956853
OPENEYE_Name	2-[(~{S})-ethylsulfinyl]ethanol
SMILES	CCS(=O)CCO
Canonical_SMILES	OCC[S@@](=O)CC
InChI	1/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3
InChI_3D	1S/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:1,3,2,4,6,5,7/rA:17cCCCCOOSHHHHHHHHHH/rB:;s1;s2;;s2;s3s4d5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s6;/rC:;-1.7321,3,0;0,1,0;-.866,2.5,0;.866,2.5,0;-2.5981,3.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;-3.0311,3.25,0;
Duplicates	ChEBI38736_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38736_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38736_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38736_s0.sdf