CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193801 (2536347)

Formula C₉H₈N₂O₂S

MW 208.23

InChIKey OGTLVDKVXNJIIO-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 1.6911

PSA 83.36

MR 52.8123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.77694

PM7_Total_Energy_ev -2352.09897

PM7_Electronic_Energy_ev -13022.80929

PM7_Dipole_Debye 3.88142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 215.06

PM7_COSMO_Volue_cubic_ang 229.78

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.9987603714988866

OPENEYE_Name 1-(2-thienylmethyl)imidazole-2-carboxylic acid

SMILES c1cc(sc1)Cn2ccnc2C(=O)O

Canonical_SMILES OC(=O)c1nccn1Cc1cccs1

InChI 1/C9H8N2O2S/c12-9(13)8-10-3-4-11(8)6-7-2-1-5-14-7/h1-5H,6H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H8N2O2S/c12-9(13)8-10-3-4-11(8)6-7-2-1-5-14-7/h1-5H,6H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,13,14/E:(12,13)/F:1,2,3,4,5,9,6,7,8,10,11,13,12,14/rA:22nCCCCCCCCCNNOOSHHHHHHHH/rB:s1;;d3;d1;d2;;s7;s6;s3d7;s4s7s9;d8;s8;s5s6;s1;s2;s3;s4;s5;s9;s9;s13;/rC:-.0063,5.0843,0;-.3129,4.1309,0;;-.3065,.9519,0;.9937,5.0846,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;1.3089,4.1351,0;-.3008,5.4883,0;-.7882,3.9756,0;-.2944,-.4041,0;-.7821,1.1062,0;1.2862,5.4901,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5193801

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193801.sdf

Formula	C₉H₈N₂O₂S
MW	208.23
InChIKey	OGTLVDKVXNJIIO-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	1.6911
PSA	83.36
MR	52.8123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.77694
PM7_Total_Energy_ev	-2352.09897
PM7_Electronic_Energy_ev	-13022.80929
PM7_Dipole_Debye	3.88142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	215.06
PM7_COSMO_Volue_cubic_ang	229.78
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.9987603714988866
OPENEYE_Name	1-(2-thienylmethyl)imidazole-2-carboxylic acid
SMILES	c1cc(sc1)Cn2ccnc2C(=O)O
Canonical_SMILES	OC(=O)c1nccn1Cc1cccs1
InChI	1/C9H8N2O2S/c12-9(13)8-10-3-4-11(8)6-7-2-1-5-14-7/h1-5H,6H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H8N2O2S/c12-9(13)8-10-3-4-11(8)6-7-2-1-5-14-7/h1-5H,6H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,13,14/E:(12,13)/F:1,2,3,4,5,9,6,7,8,10,11,13,12,14/rA:22nCCCCCCCCCNNOOSHHHHHHHH/rB:s1;;d3;d1;d2;;s7;s6;s3d7;s4s7s9;d8;s8;s5s6;s1;s2;s3;s4;s5;s9;s9;s13;/rC:-.0063,5.0843,0;-.3129,4.1309,0;;-.3065,.9519,0;.9937,5.0846,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;1.3089,4.1351,0;-.3008,5.4883,0;-.7882,3.9756,0;-.2944,-.4041,0;-.7821,1.1062,0;1.2862,5.4901,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5193801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193801.sdf