CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194787 (107970)

Formula C₈H₁₀O₂S

MW 170.23

InChIKey FZBNQIWPYCUPAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.8537

PSA 54.54

MR 44.991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.50477

PM7_Total_Energy_ev -1884.8624

PM7_Electronic_Energy_ev -9315.58425

PM7_Dipole_Debye 2.08512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 205.75

PM7_COSMO_Volue_cubic_ang 206.81

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.5334128151260504

OPENEYE_Name ethyl 2-(3-thienyl)acetate

SMILES c1cscc1CC(=O)OCC

Canonical_SMILES CCOC(=O)Cc1cscc1

InChI 1/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3

InChI_3D 1S/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3

AuxInfo 1/0/N:6,8,1,2,7,3,4,5,9,10,11/rA:21nCCCCCCCCOOSHHHHHHHHHH/rB:d1;;s1d3;;;s4s5;s6;d5;s5s8;s2s3;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.1751,-1.6195,0;2.9409,-4.152,0;1.5883,-.8097,0;2.3541,-3.3422,0;3.1698,-1.5161,0;1.7673,-2.5325,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.536,-4.4454,0;3.3458,-3.8586,0;3.2343,-4.5568,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.7589,-3.0488,0;1.9492,-3.6356,0;

Duplicates ChEBI194787

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194787.sdf

Formula	C₈H₁₀O₂S
MW	170.23
InChIKey	FZBNQIWPYCUPAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.8537
PSA	54.54
MR	44.991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.50477
PM7_Total_Energy_ev	-1884.8624
PM7_Electronic_Energy_ev	-9315.58425
PM7_Dipole_Debye	2.08512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	205.75
PM7_COSMO_Volue_cubic_ang	206.81
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.5334128151260504
OPENEYE_Name	ethyl 2-(3-thienyl)acetate
SMILES	c1cscc1CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cc1cscc1
InChI	1/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3
InChI_3D	1S/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3
AuxInfo	1/0/N:6,8,1,2,7,3,4,5,9,10,11/rA:21nCCCCCCCCOOSHHHHHHHHHH/rB:d1;;s1d3;;;s4s5;s6;d5;s5s8;s2s3;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.1751,-1.6195,0;2.9409,-4.152,0;1.5883,-.8097,0;2.3541,-3.3422,0;3.1698,-1.5161,0;1.7673,-2.5325,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.536,-4.4454,0;3.3458,-3.8586,0;3.2343,-4.5568,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.7589,-3.0488,0;1.9492,-3.6356,0;
Duplicates	ChEBI194787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194787.sdf