CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198804 (2541740)

Formula C₉H₇ClN₂O₂S

MW 242.68

InChIKey OPDVMFVDEPEQBS-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

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 -0.29

logP 2.3445

PSA 83.36

MR 57.8223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.79172

PM7_Total_Energy_ev -2605.42287

PM7_Electronic_Energy_ev -14471.94705

PM7_Dipole_Debye 3.17002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 234.78

PM7_COSMO_Volue_cubic_ang 252.17

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.401454617553754

OPENEYE_Name 1-[(5-chloro-2-thienyl)methyl]imidazole-2-carboxylic acid

SMILES c1cc(sc1Cn2ccnc2C(=O)O)Cl

Canonical_SMILES Clc1ccc(s1)Cn1ccnc1C(=O)O

InChI 1/C9H7ClN2O2S/c10-7-2-1-6(15-7)5-12-4-3-11-8(12)9(13)14/h1-4H,5H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H7ClN2O2S/c10-7-2-1-6(15-7)5-12-4-3-11-8(12)9(13)14/h1-4H,5H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,15,10,11,12,13,14/E:(13,14)/F:1,2,3,4,9,5,6,7,8,15,10,11,13,12,14/rA:22nCCCCCCCCCNNOOSClHHHHHHH/rB:s1;;d3;d1;d2;;s7;s5;s3d7;s4s7s9;d8;s8;s5s6;s6;s1;s2;s3;s4;s9;s9;s13;/rC:1.3075,4.1291,0;.9969,5.0813,0;;-.3065,.9519,0;.4976,3.5426,0;-.0046,5.0826,0;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;-.3144,4.1269,0;-.5922,5.8917,0;1.783,3.9745,0;1.2909,5.4857,0;-.2944,-.4041,0;-.7821,1.1062,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5198804

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198804.sdf

Formula	C₉H₇ClN₂O₂S
MW	242.68
InChIKey	OPDVMFVDEPEQBS-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
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	-0.29
logP	2.3445
PSA	83.36
MR	57.8223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.79172
PM7_Total_Energy_ev	-2605.42287
PM7_Electronic_Energy_ev	-14471.94705
PM7_Dipole_Debye	3.17002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	234.78
PM7_COSMO_Volue_cubic_ang	252.17
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.401454617553754
OPENEYE_Name	1-[(5-chloro-2-thienyl)methyl]imidazole-2-carboxylic acid
SMILES	c1cc(sc1Cn2ccnc2C(=O)O)Cl
Canonical_SMILES	Clc1ccc(s1)Cn1ccnc1C(=O)O
InChI	1/C9H7ClN2O2S/c10-7-2-1-6(15-7)5-12-4-3-11-8(12)9(13)14/h1-4H,5H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H7ClN2O2S/c10-7-2-1-6(15-7)5-12-4-3-11-8(12)9(13)14/h1-4H,5H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,15,10,11,12,13,14/E:(13,14)/F:1,2,3,4,9,5,6,7,8,15,10,11,13,12,14/rA:22nCCCCCCCCCNNOOSClHHHHHHH/rB:s1;;d3;d1;d2;;s7;s5;s3d7;s4s7s9;d8;s8;s5s6;s6;s1;s2;s3;s4;s9;s9;s13;/rC:1.3075,4.1291,0;.9969,5.0813,0;;-.3065,.9519,0;.4976,3.5426,0;-.0046,5.0826,0;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;-.3144,4.1269,0;-.5922,5.8917,0;1.783,3.9745,0;1.2909,5.4857,0;-.2944,-.4041,0;-.7821,1.1062,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5198804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198804.sdf