CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193635_s0 (106948)

Formula C₆H₁₄OS

MW 134.24

InChIKey FDBQLLMYSACLPB-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 1

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 1.92

logP 1.4657

PSA 59.03

MR 40.0848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.36885

PM7_Total_Energy_ev -1398.90595

PM7_Electronic_Energy_ev -7111.93643

PM7_Dipole_Debye 0.81372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 177

PM7_COSMO_Volue_cubic_ang 186.14

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.3574928920997436

OPENEYE_Name (2~{S})-4-methyl-4-sulfanyl-pentan-2-ol

SMILES CC(CC(C)(C)S)O

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

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

InChI_3D 1S/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/rA:22cCCCCCCOSHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;s8;/rC:;1,3,0;0,4,0;0,2,0;0,1,0;0,3,0;-1,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,4,0;0,4.5,0;.5,4,0;.5,2,0;-.5,2,0;.5,1,0;-1.25,.567,0;-1.25,3.433,0;

Duplicates ChEBI193635_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193635_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193635_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193635_s0.sdf

Formula	C₆H₁₄OS
MW	134.24
InChIKey	FDBQLLMYSACLPB-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	1
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	1.92
logP	1.4657
PSA	59.03
MR	40.0848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.36885
PM7_Total_Energy_ev	-1398.90595
PM7_Electronic_Energy_ev	-7111.93643
PM7_Dipole_Debye	0.81372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	177
PM7_COSMO_Volue_cubic_ang	186.14
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.3574928920997436
OPENEYE_Name	(2~{S})-4-methyl-4-sulfanyl-pentan-2-ol
SMILES	CC(CC(C)(C)S)O
Canonical_SMILES	C[C@@H](CC(S)(C)C)O
InChI	1/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
InChI_3D	1S/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/rA:22cCCCCCCOSHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;s8;/rC:;1,3,0;0,4,0;0,2,0;0,1,0;0,3,0;-1,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,4,0;0,4.5,0;.5,4,0;.5,2,0;-.5,2,0;.5,1,0;-1.25,.567,0;-1.25,3.433,0;
Duplicates	ChEBI193635_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193635_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193635_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193635_s0.sdf