CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195141 (108337)

Formula C₁₁H₈O₂S

MW 204.24

InChIKey JYLQNWVVMDHMRQ-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 2.53

logP 3.1133

PSA 65.54

MR 56.7143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.48788

PM7_Total_Energy_ev -2226.0573

PM7_Electronic_Energy_ev -11921.18436

PM7_Dipole_Debye 2.19506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 223.39

PM7_COSMO_Volue_cubic_ang 232.14

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.933761030763574

OPENEYE_Name 3-(3-thienyl)benzoic acid

SMILES c1cc(cc(c1)C(=O)O)c2ccsc2

Canonical_SMILES OC(=O)c1cccc(c1)c1cscc1

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

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

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,10,9,11,12,13,14/E:(12,13)/F:1,2,3,4,6,5,7,8,10,9,11,13,12,14/rA:22nCCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;;;d4;;s2d5;s4d7s8;d3s5;s10;d11;s11;s6s7;s1;s2;s3;s4;s5;s6;s7;s13;/rC:3.1735,-1.515,0;2.5831,-.7078,0;2.7649,-2.4334,0;;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;1.7659,-2.5446,0;1.3594,-3.4583,0;.3649,-3.563,0;1.9474,-4.2671,0;.5008,1.5426,0;3.6707,-1.4619,0;2.7864,-.251,0;3.06,-2.837,0;-.2944,-.4041,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;1.7441,-4.724,0;

Duplicates ChEBI195141

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195141.sdf

Formula	C₁₁H₈O₂S
MW	204.24
InChIKey	JYLQNWVVMDHMRQ-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	2.53
logP	3.1133
PSA	65.54
MR	56.7143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.48788
PM7_Total_Energy_ev	-2226.0573
PM7_Electronic_Energy_ev	-11921.18436
PM7_Dipole_Debye	2.19506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	223.39
PM7_COSMO_Volue_cubic_ang	232.14
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.933761030763574
OPENEYE_Name	3-(3-thienyl)benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)c2ccsc2
Canonical_SMILES	OC(=O)c1cccc(c1)c1cscc1
InChI	1/C11H8O2S/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13)/f/h12H
InChI_3D	1S/C11H8O2S/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,10,9,11,12,13,14/E:(12,13)/F:1,2,3,4,6,5,7,8,10,9,11,13,12,14/rA:22nCCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;;;d4;;s2d5;s4d7s8;d3s5;s10;d11;s11;s6s7;s1;s2;s3;s4;s5;s6;s7;s13;/rC:3.1735,-1.515,0;2.5831,-.7078,0;2.7649,-2.4334,0;;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;1.7659,-2.5446,0;1.3594,-3.4583,0;.3649,-3.563,0;1.9474,-4.2671,0;.5008,1.5426,0;3.6707,-1.4619,0;2.7864,-.251,0;3.06,-2.837,0;-.2944,-.4041,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;1.7441,-4.724,0;
Duplicates	ChEBI195141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195141.sdf