CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108124 (8688)

Formula C₁₁H₉NO₂S₂

MW 251.32

InChIKey YBJLFBTWMKHGJY-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.2302

PSA 103.73

MR 66.2303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.14568

PM7_Total_Energy_ev -2602.58094

PM7_Electronic_Energy_ev -15272.54431

PM7_Dipole_Debye 4.14555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -1.493

PM7_COSMO_Area_square_ang 255.12

PM7_COSMO_Volue_cubic_ang 277.59

PM7_Electron_Affinity_ev 1.493

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -5.178

PM7_Electronigativity_ev 5.178

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 3.6379489823609226

OPENEYE_Name 5-methylsulfanyl-3-(3-pyridyl)thiophene-2-carboxylic acid

SMILES c1cc(cnc1)c2cc(sc2C(=O)O)SC

Canonical_SMILES CSc1sc(c(c1)c1cccnc1)C(=O)O

InChI 1/C11H9NO2S2/c1-15-9-5-8(10(16-9)11(13)14)7-3-2-4-12-6-7/h2-6H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H9NO2S2/c1-15-9-5-8(10(16-9)11(13)14)7-3-2-4-12-6-7/h2-6H,1H3,(H,13,14)

AuxInfo 1/1/N:11,1,2,4,3,5,6,7,9,8,10,12,13,14,16,15/E:(13,14)/F:11,1,2,4,3,5,6,7,9,8,10,12,14,13,16,15/rA:25nCCCCCCCCCCCNOOSSHHHHHHHHH/rB:d1;;s1;;s2d5;s3s6;d7;d3;s8;;d4s5;d10;s10;s8s9;s9s11;s1;s2;s3;s4;s5;s11;s11;s11;s14;/rC:-.8675,.4975,0;;3.2968,.0274,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;2.4838,-1.3761,0;3.9637,-.7176,0;1.7396,-2.044,0;5.3648,.3007,0;0,2.0104,0;.789,-1.7334,0;1.9459,-3.0225,0;3.4663,-1.5855,0;4.9582,-.6129,0;-1.3001,.2469,0;0,-.5,0;3.4015,.5163,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8216,.0974,0;4.908,.504,0;5.5681,.7575,0;1.5738,-3.3564,0;

Duplicates CHEMBL108124

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108124.sdf

Formula	C₁₁H₉NO₂S₂
MW	251.32
InChIKey	YBJLFBTWMKHGJY-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.2302
PSA	103.73
MR	66.2303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.14568
PM7_Total_Energy_ev	-2602.58094
PM7_Electronic_Energy_ev	-15272.54431
PM7_Dipole_Debye	4.14555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-1.493
PM7_COSMO_Area_square_ang	255.12
PM7_COSMO_Volue_cubic_ang	277.59
PM7_Electron_Affinity_ev	1.493
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-5.178
PM7_Electronigativity_ev	5.178
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	3.6379489823609226
OPENEYE_Name	5-methylsulfanyl-3-(3-pyridyl)thiophene-2-carboxylic acid
SMILES	c1cc(cnc1)c2cc(sc2C(=O)O)SC
Canonical_SMILES	CSc1sc(c(c1)c1cccnc1)C(=O)O
InChI	1/C11H9NO2S2/c1-15-9-5-8(10(16-9)11(13)14)7-3-2-4-12-6-7/h2-6H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H9NO2S2/c1-15-9-5-8(10(16-9)11(13)14)7-3-2-4-12-6-7/h2-6H,1H3,(H,13,14)
AuxInfo	1/1/N:11,1,2,4,3,5,6,7,9,8,10,12,13,14,16,15/E:(13,14)/F:11,1,2,4,3,5,6,7,9,8,10,12,14,13,16,15/rA:25nCCCCCCCCCCCNOOSSHHHHHHHHH/rB:d1;;s1;;s2d5;s3s6;d7;d3;s8;;d4s5;d10;s10;s8s9;s9s11;s1;s2;s3;s4;s5;s11;s11;s11;s14;/rC:-.8675,.4975,0;;3.2968,.0274,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;2.4838,-1.3761,0;3.9637,-.7176,0;1.7396,-2.044,0;5.3648,.3007,0;0,2.0104,0;.789,-1.7334,0;1.9459,-3.0225,0;3.4663,-1.5855,0;4.9582,-.6129,0;-1.3001,.2469,0;0,-.5,0;3.4015,.5163,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8216,.0974,0;4.908,.504,0;5.5681,.7575,0;1.5738,-3.3564,0;
Duplicates	CHEMBL108124
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108124.sdf