CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193634_s0 (106947)

Formula C₆H₁₄OS

MW 134.24

InChIKey KMWFJTAZFAREIH-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 3

Chiral_Centers 1

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 1.54

logP 1.4673

PSA 59.03

MR 40.0848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.1175

PM7_Total_Energy_ev -1398.59109

PM7_Electronic_Energy_ev -7021.74593

PM7_Dipole_Debye 3.01446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 178.12

PM7_COSMO_Volue_cubic_ang 184.29

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.2397139157257597

OPENEYE_Name (2~{S})-2-methyl-2-sulfanyl-pentan-1-ol

SMILES CCCC(C)(CO)S

Canonical_SMILES CCC[C@@](CO)(S)C

InChI 1/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3

InChI_3D 1S/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:22cCCCCCCOSHHHHHHHHHHHHHH/rB:;s1;s3;;s2s4s5;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;/rC:;3,1,0;1,0,0;2,0,0;4,0,0;3,0,0;5,0,0;3,-1,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;4,-.5,0;4,.5,0;5.25,-.433,0;2.567,-1.25,0;

Duplicates ChEBI193634_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193634_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193634_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193634_s0.sdf

Formula	C₆H₁₄OS
MW	134.24
InChIKey	KMWFJTAZFAREIH-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	3
Chiral_Centers	1
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	1.54
logP	1.4673
PSA	59.03
MR	40.0848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.1175
PM7_Total_Energy_ev	-1398.59109
PM7_Electronic_Energy_ev	-7021.74593
PM7_Dipole_Debye	3.01446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	178.12
PM7_COSMO_Volue_cubic_ang	184.29
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.2397139157257597
OPENEYE_Name	(2~{S})-2-methyl-2-sulfanyl-pentan-1-ol
SMILES	CCCC(C)(CO)S
Canonical_SMILES	CCC[C@@](CO)(S)C
InChI	1/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3
InChI_3D	1S/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:22cCCCCCCOSHHHHHHHHHHHHHH/rB:;s1;s3;;s2s4s5;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;s8;/rC:;3,1,0;1,0,0;2,0,0;4,0,0;3,0,0;5,0,0;3,-1,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;4,-.5,0;4,.5,0;5.25,-.433,0;2.567,-1.25,0;
Duplicates	ChEBI193634_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193634_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193634_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193634_s0.sdf