CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199416 (2542377)

Formula C₉H₈N₂O₂S

MW 208.23

InChIKey NKVHFZAVHWAVCA-XWKXFZRBNA-N

Entry_Date 2023-10-01

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 -1.22

logP 1.6911

PSA 83.36

MR 52.8123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.30445

PM7_Total_Energy_ev -2352.07128

PM7_Electronic_Energy_ev -13060.40985

PM7_Dipole_Debye 4.00456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 216.99

PM7_COSMO_Volue_cubic_ang 232.08

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.820989456256535

OPENEYE_Name 1-(3-thienylmethyl)imidazole-2-carboxylic acid

SMILES c1cscc1Cn2ccnc2C(=O)O

Canonical_SMILES OC(=O)c1nccn1Cc1cscc1

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

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

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,10,11,12,13,14/E:(12,13)/F:1,2,3,4,9,5,6,7,8,10,11,13,12,14/rA:22nCCCCCCCCCNNOOSHHHHHHHH/rB:;d2;d1;;s1d5;;s7;s6;s2d7;s3s7s9;d8;s8;s4s5;s1;s2;s3;s4;s5;s9;s9;s13;/rC:-.3142,4.129,0;;-.3065,.9519,0;-.0053,5.0801,0;1.3077,4.1316,0;.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;.9951,5.0863,0;-.7895,3.9739,0;-.2944,-.4041,0;-.7821,1.1062,0;-.3005,5.4837,0;1.7835,3.9777,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5199416

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199416.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199416.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199416.sdf

Formula	C₉H₈N₂O₂S
MW	208.23
InChIKey	NKVHFZAVHWAVCA-XWKXFZRBNA-N
Entry_Date	2023-10-01
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	-1.22
logP	1.6911
PSA	83.36
MR	52.8123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.30445
PM7_Total_Energy_ev	-2352.07128
PM7_Electronic_Energy_ev	-13060.40985
PM7_Dipole_Debye	4.00456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	216.99
PM7_COSMO_Volue_cubic_ang	232.08
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.820989456256535
OPENEYE_Name	1-(3-thienylmethyl)imidazole-2-carboxylic acid
SMILES	c1cscc1Cn2ccnc2C(=O)O
Canonical_SMILES	OC(=O)c1nccn1Cc1cscc1
InChI	1/C9H8N2O2S/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H8N2O2S/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,10,11,12,13,14/E:(12,13)/F:1,2,3,4,9,5,6,7,8,10,11,13,12,14/rA:22nCCCCCCCCCNNOOSHHHHHHHH/rB:;d2;d1;;s1d5;;s7;s6;s2d7;s3s7s9;d8;s8;s4s5;s1;s2;s3;s4;s5;s9;s9;s13;/rC:-.3142,4.129,0;;-.3065,.9519,0;-.0053,5.0801,0;1.3077,4.1316,0;.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;.9951,5.0863,0;-.7895,3.9739,0;-.2944,-.4041,0;-.7821,1.1062,0;-.3005,5.4837,0;1.7835,3.9777,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5199416
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199416.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199416.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199416.sdf