CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32403 (10285)

Formula C₆H₅O₂S

MW 141.16

InChIKey SMJRBWINMFUUDS-QMPROLJUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.3752

PSA 65.54

MR 35.8638

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.11613

PM7_Total_Energy_ev -1573.34183

PM7_Electronic_Energy_ev -6521.73938

PM7_Dipole_Debye 11.13537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.627

PM7_LUMO_Energy_ev 2.869

PM7_COSMO_Area_square_ang 161.29

PM7_COSMO_Volue_cubic_ang 158.39

PM7_Electron_Affinity_ev -2.869

PM7_Ionization_Energy_ev 4.627

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -0.879

PM7_Electronigativity_ev 0.879

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 0.10307377267876201

OPENEYE_Name 2-(2-thienyl)acetate

SMILES c1cc(sc1)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1cccs1

InChI 1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1/fC6H5O2S/q-1

InChI_3D 1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9/E:(7,8)/F:m/E:m/rA:14nCCCCCCO-OSHHHHH/rB:s1;d1;d2;;s4s5;s5;d5;s3s4;s1;s2;s3;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;3.4256,2.545,0;3.9585,.897,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;

Duplicates ChEBI32403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32403.sdf

Formula	C₆H₅O₂S
MW	141.16
InChIKey	SMJRBWINMFUUDS-QMPROLJUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.3752
PSA	65.54
MR	35.8638
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.11613
PM7_Total_Energy_ev	-1573.34183
PM7_Electronic_Energy_ev	-6521.73938
PM7_Dipole_Debye	11.13537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.627
PM7_LUMO_Energy_ev	2.869
PM7_COSMO_Area_square_ang	161.29
PM7_COSMO_Volue_cubic_ang	158.39
PM7_Electron_Affinity_ev	-2.869
PM7_Ionization_Energy_ev	4.627
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-0.879
PM7_Electronigativity_ev	0.879
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	0.10307377267876201
OPENEYE_Name	2-(2-thienyl)acetate
SMILES	c1cc(sc1)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1cccs1
InChI	1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1/fC6H5O2S/q-1
InChI_3D	1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9/E:(7,8)/F:m/E:m/rA:14nCCCCCCO-OSHHHHH/rB:s1;d1;d2;;s4s5;s5;d5;s3s4;s1;s2;s3;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;3.4256,2.545,0;3.9585,.897,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;
Duplicates	ChEBI32403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32403.sdf