CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179845_s0 (95774)

Formula C₈H₁₆OS

MW 160.27

InChIKey RQOSXGWCILNIKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

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 2.51

logP 2.4972

PSA 42.37

MR 48.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.78988

PM7_Total_Energy_ev -1671.05299

PM7_Electronic_Energy_ev -8965.23811

PM7_Dipole_Debye 4.80592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 214.34

PM7_COSMO_Volue_cubic_ang 222.46

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.1740041512915127

OPENEYE_Name (3~{S})-3-methylsulfanylheptanal

SMILES C(=O)CC(CCCC)SC

Canonical_SMILES CCCC[C@@H](CC=O)SC

InChI 1/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3

InChI_3D 1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:2,3,5,6,7,4,1,8,9,10/rA:26cCCCCCCCCOSHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s4s7;d1;s3s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-4.4641,.2679,0;-2,-3.4641,0;-.5,-.866,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-1,-1.7321,0;1,0,0;-1.5,-2.5981,0;-.25,.433,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.5179,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-3.3481,.201,0;-3.8481,-.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-.567,-1.9821,0;

Duplicates ChEBI179845_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179845_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179845_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179845_s0.sdf

Formula	C₈H₁₆OS
MW	160.27
InChIKey	RQOSXGWCILNIKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
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	2.51
logP	2.4972
PSA	42.37
MR	48.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.78988
PM7_Total_Energy_ev	-1671.05299
PM7_Electronic_Energy_ev	-8965.23811
PM7_Dipole_Debye	4.80592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	214.34
PM7_COSMO_Volue_cubic_ang	222.46
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.1740041512915127
OPENEYE_Name	(3~{S})-3-methylsulfanylheptanal
SMILES	C(=O)CC(CCCC)SC
Canonical_SMILES	CCCC[C@@H](CC=O)SC
InChI	1/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3
InChI_3D	1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:2,3,5,6,7,4,1,8,9,10/rA:26cCCCCCCCCOSHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s4s7;d1;s3s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-4.4641,.2679,0;-2,-3.4641,0;-.5,-.866,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-1,-1.7321,0;1,0,0;-1.5,-2.5981,0;-.25,.433,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.5179,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-3.3481,.201,0;-3.8481,-.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-.567,-1.9821,0;
Duplicates	ChEBI179845_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179845_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179845_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179845_s0.sdf