CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195107 (108302)

Formula C₁₂H₁₀O₂S

MW 218.27

InChIKey OAIBKSRZDOMJKZ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

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 2.55

logP 3.0371

PSA 65.54

MR 60.7313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.63835

PM7_Total_Energy_ev -2376.06143

PM7_Electronic_Energy_ev -13330.97314

PM7_Dipole_Debye 2.61667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 240

PM7_COSMO_Volue_cubic_ang 255.83

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.9038292488484707

OPENEYE_Name 4-(2-thienylmethyl)benzoic acid

SMILES c1cc(sc1)Cc2ccc(cc2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)Cc1cccs1

InChI 1/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)

AuxInfo 1/1/N:1,6,4,5,2,3,7,12,9,8,10,11,13,14,15/E:(3,4)(5,6)(13,14)/F:1,6,4,5,2,3,7,12,9,8,10,11,14,13,15/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCCOOSHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;s9s10;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;1.0015,0,0;-.3065,.9518,0;5.1292,2.1857,0;3.2163,1.5672,0;1.3133,.9518,0;6.0806,2.4934,0;2.2648,1.2595,0;6.8228,1.8232,0;6.2899,3.4713,0;.5008,1.5426,0;-.2944,-.4041,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;6.7657,3.6251,0;

Duplicates ChEBI195107

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195107.sdf

Formula	C₁₂H₁₀O₂S
MW	218.27
InChIKey	OAIBKSRZDOMJKZ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
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	2.55
logP	3.0371
PSA	65.54
MR	60.7313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.63835
PM7_Total_Energy_ev	-2376.06143
PM7_Electronic_Energy_ev	-13330.97314
PM7_Dipole_Debye	2.61667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	240
PM7_COSMO_Volue_cubic_ang	255.83
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.9038292488484707
OPENEYE_Name	4-(2-thienylmethyl)benzoic acid
SMILES	c1cc(sc1)Cc2ccc(cc2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)Cc1cccs1
InChI	1/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)
AuxInfo	1/1/N:1,6,4,5,2,3,7,12,9,8,10,11,13,14,15/E:(3,4)(5,6)(13,14)/F:1,6,4,5,2,3,7,12,9,8,10,11,14,13,15/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCCOOSHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;s9s10;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;1.0015,0,0;-.3065,.9518,0;5.1292,2.1857,0;3.2163,1.5672,0;1.3133,.9518,0;6.0806,2.4934,0;2.2648,1.2595,0;6.8228,1.8232,0;6.2899,3.4713,0;.5008,1.5426,0;-.2944,-.4041,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;6.7657,3.6251,0;
Duplicates	ChEBI195107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195107.sdf