CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180249 (96138)

Formula C₉H₁₈OS

MW 174.3

InChIKey XWEXGRZJPGGXCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.2365

PSA 42.37

MR 53.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.08384

PM7_Total_Energy_ev -1821.58024

PM7_Electronic_Energy_ev -9895.16665

PM7_Dipole_Debye 1.14188

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 241.22

PM7_COSMO_Volue_cubic_ang 239.17

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 2.7713857967667437

OPENEYE_Name ~{S}-propyl hexanethioate

SMILES C(=O)(CCCCC)SCCC

Canonical_SMILES CCCCCC(=O)SCCC

InChI 1/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

InChI_3D 1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,8,7,4,9,1,10,11/rA:29nCCCCCCCCCOSHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-2.5,-4.3301,0;1,3.4641,0;-.5,-.866,0;-2,-3.4641,0;.5,2.5981,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.933,2.3481,0;.067,2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI180249

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180249.sdf

Formula	C₉H₁₈OS
MW	174.3
InChIKey	XWEXGRZJPGGXCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.2365
PSA	42.37
MR	53.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.08384
PM7_Total_Energy_ev	-1821.58024
PM7_Electronic_Energy_ev	-9895.16665
PM7_Dipole_Debye	1.14188
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	241.22
PM7_COSMO_Volue_cubic_ang	239.17
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	2.7713857967667437
OPENEYE_Name	~{S}-propyl hexanethioate
SMILES	C(=O)(CCCCC)SCCC
Canonical_SMILES	CCCCCC(=O)SCCC
InChI	1/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChI_3D	1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,7,4,9,1,10,11/rA:29nCCCCCCCCCOSHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-2.5,-4.3301,0;1,3.4641,0;-.5,-.866,0;-2,-3.4641,0;.5,2.5981,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.933,2.3481,0;.067,2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI180249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180249.sdf