CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195051 (108245)

Formula C₁₁H₈O₂S

MW 204.24

InChIKey QGMFBCDNJUZQBZ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.1133

PSA 65.54

MR 56.7143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.08778

PM7_Total_Energy_ev -2226.18297

PM7_Electronic_Energy_ev -11751.93493

PM7_Dipole_Debye 2.93503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 222.52

PM7_COSMO_Volue_cubic_ang 230.63

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.5407140498442367

OPENEYE_Name 5-phenylthiophene-2-carboxylic acid

SMILES c1ccc(cc1)c2ccc(s2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(s1)c1ccccc1

InChI 1/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/f/h12H

InChI_3D 1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6s8;d7;s10;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.0015,0,0;-1.2577,1.2604,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;

Duplicates ChEBI195051

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195051.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195051.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195051.sdf

Formula	C₁₁H₈O₂S
MW	204.24
InChIKey	QGMFBCDNJUZQBZ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.1133
PSA	65.54
MR	56.7143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.08778
PM7_Total_Energy_ev	-2226.18297
PM7_Electronic_Energy_ev	-11751.93493
PM7_Dipole_Debye	2.93503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	222.52
PM7_COSMO_Volue_cubic_ang	230.63
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.5407140498442367
OPENEYE_Name	5-phenylthiophene-2-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(s2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(s1)c1ccccc1
InChI	1/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/f/h12H
InChI_3D	1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6s8;d7;s10;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.0015,0,0;-1.2577,1.2604,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;
Duplicates	ChEBI195051
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195051.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195051.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195051.sdf