CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186840 (2528707)

Formula C₉H₇BrN₂O₂S

MW 287.13

InChIKey IGFKMGCIUSIHQI-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 -0.49

logP 2.4536

PSA 83.36

MR 60.5123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.14213

PM7_Total_Energy_ev -2561.00026

PM7_Electronic_Energy_ev -14415.86893

PM7_Dipole_Debye 4.19378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 240.31

PM7_COSMO_Volue_cubic_ang 259.22

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.3237851443537583

OPENEYE_Name 1-[(4-bromo-2-thienyl)methyl]imidazole-2-carboxylic acid

SMILES c1c(csc1Cn2ccnc2C(=O)O)Br

Canonical_SMILES Brc1csc(c1)Cn1ccnc1C(=O)O

InChI 1/C9H7BrN2O2S/c10-6-3-7(15-5-6)4-12-2-1-11-8(12)9(13)14/h1-3,5H,4H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H7BrN2O2S/c10-6-3-7(15-5-6)4-12-2-1-11-8(12)9(13)14/h1-3,5H,4H2,(H,13,14)

AuxInfo 1/1/N:2,3,1,9,4,5,6,7,8,15,10,11,12,13,14/E:(13,14)/F:2,3,1,9,4,5,6,7,8,15,10,11,13,12,14/rA:22nCCCCCCCCCNNOOSBrHHHHHHH/rB:;d2;;s1d4;d1;;s7;s6;s2d7;s3s7s9;d8;s8;s4s6;s5;s1;s2;s3;s4;s9;s9;s13;/rC:1.3075,4.1291,0;;-.3065,.9519,0;-.0046,5.0826,0;.9969,5.0813,0;.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;-.3144,4.1269,0;1.5848,5.8902,0;1.783,3.9745,0;-.2944,-.4041,0;-.7821,1.1062,0;-.2984,5.4872,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5186840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186840.sdf

Formula	C₉H₇BrN₂O₂S
MW	287.13
InChIKey	IGFKMGCIUSIHQI-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	-0.49
logP	2.4536
PSA	83.36
MR	60.5123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.14213
PM7_Total_Energy_ev	-2561.00026
PM7_Electronic_Energy_ev	-14415.86893
PM7_Dipole_Debye	4.19378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	240.31
PM7_COSMO_Volue_cubic_ang	259.22
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.3237851443537583
OPENEYE_Name	1-[(4-bromo-2-thienyl)methyl]imidazole-2-carboxylic acid
SMILES	c1c(csc1Cn2ccnc2C(=O)O)Br
Canonical_SMILES	Brc1csc(c1)Cn1ccnc1C(=O)O
InChI	1/C9H7BrN2O2S/c10-6-3-7(15-5-6)4-12-2-1-11-8(12)9(13)14/h1-3,5H,4H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H7BrN2O2S/c10-6-3-7(15-5-6)4-12-2-1-11-8(12)9(13)14/h1-3,5H,4H2,(H,13,14)
AuxInfo	1/1/N:2,3,1,9,4,5,6,7,8,15,10,11,12,13,14/E:(13,14)/F:2,3,1,9,4,5,6,7,8,15,10,11,13,12,14/rA:22nCCCCCCCCCNNOOSBrHHHHHHH/rB:;d2;;s1d4;d1;;s7;s6;s2d7;s3s7s9;d8;s8;s4s6;s5;s1;s2;s3;s4;s9;s9;s13;/rC:1.3075,4.1291,0;;-.3065,.9519,0;-.0046,5.0826,0;.9969,5.0813,0;.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;-.3144,4.1269,0;1.5848,5.8902,0;1.783,3.9745,0;-.2944,-.4041,0;-.7821,1.1062,0;-.2984,5.4872,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5186840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186840.sdf