CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193636_s0 (106949)

Formula C₆H₁₄OS

MW 134.24

InChIKey HABNNYNSJFKZFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.3232

PSA 59.03

MR 40.0468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.09017

PM7_Total_Energy_ev -1398.54016

PM7_Electronic_Energy_ev -7026.677

PM7_Dipole_Debye 2.04306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 177.55

PM7_COSMO_Volue_cubic_ang 184.74

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.497385080176621

OPENEYE_Name (2~{R},3~{R})-2-methyl-3-sulfanyl-pentan-1-ol

SMILES CCC(C(C)CO)S

Canonical_SMILES CC[C@H]([C@@H](CO)C)S

InChI 1/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:22cCCCCCCOSHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s5;s4;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;-1,3,0;0,1,0;0,4,0;0,3,0;0,2,0;0,5,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,2.5,0;-1,3.5,0;-1.5,3,0;-.5,1,0;.5,1,0;-.5,4,0;.5,4,0;.5,3,0;-.5,2,0;-.433,5.25,0;1.25,1.567,0;

Duplicates ChEBI193636_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193636_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193636_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193636_s0.sdf

Formula	C₆H₁₄OS
MW	134.24
InChIKey	HABNNYNSJFKZFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.3232
PSA	59.03
MR	40.0468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.09017
PM7_Total_Energy_ev	-1398.54016
PM7_Electronic_Energy_ev	-7026.677
PM7_Dipole_Debye	2.04306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	177.55
PM7_COSMO_Volue_cubic_ang	184.74
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.497385080176621
OPENEYE_Name	(2~{R},3~{R})-2-methyl-3-sulfanyl-pentan-1-ol
SMILES	CCC(C(C)CO)S
Canonical_SMILES	CC[C@H]([C@@H](CO)C)S
InChI	1/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:22cCCCCCCOSHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s5;s4;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;-1,3,0;0,1,0;0,4,0;0,3,0;0,2,0;0,5,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,2.5,0;-1,3.5,0;-1.5,3,0;-.5,1,0;.5,1,0;-.5,4,0;.5,4,0;.5,3,0;-.5,2,0;-.433,5.25,0;1.25,1.567,0;
Duplicates	ChEBI193636_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193636_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193636_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193636_s0.sdf