CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193637 (106950)

Formula C₆H₁₄OS

MW 134.24

InChIKey XVHGKKGBUDMTIQ-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 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.7313

PSA 48.03

MR 40.008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.14624

PM7_Total_Energy_ev -1398.34062

PM7_Electronic_Energy_ev -6949.30999

PM7_Dipole_Debye 2.25558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 182.04

PM7_COSMO_Volue_cubic_ang 185.49

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.413371351319921

OPENEYE_Name 4-methoxy-2-methyl-butane-2-thiol

SMILES CC(C)(CCOC)S

Canonical_SMILES COCCC(S)(C)C

InChI 1/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3

InChI_3D 1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)/rA:22nCCCCCCOSHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s3s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-1,1,0;4,1,0;1,1,0;2,1,0;0,1,0;3,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;4,1.5,0;4,.5,0;4.5,1,0;1,.5,0;1,1.5,0;2,1.5,0;2,.5,0;-.433,2.25,0;

Duplicates ChEBI193637

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193637.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193637.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193637.sdf

Formula	C₆H₁₄OS
MW	134.24
InChIKey	XVHGKKGBUDMTIQ-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	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.7313
PSA	48.03
MR	40.008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.14624
PM7_Total_Energy_ev	-1398.34062
PM7_Electronic_Energy_ev	-6949.30999
PM7_Dipole_Debye	2.25558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	182.04
PM7_COSMO_Volue_cubic_ang	185.49
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.413371351319921
OPENEYE_Name	4-methoxy-2-methyl-butane-2-thiol
SMILES	CC(C)(CCOC)S
Canonical_SMILES	COCCC(S)(C)C
InChI	1/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
InChI_3D	1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)/rA:22nCCCCCCOSHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s3s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-1,1,0;4,1,0;1,1,0;2,1,0;0,1,0;3,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;4,1.5,0;4,.5,0;4.5,1,0;1,.5,0;1,1.5,0;2,1.5,0;2,.5,0;-.433,2.25,0;
Duplicates	ChEBI193637
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193637.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193637.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193637.sdf