CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194325 (2536931)

Formula C₁₁H₈Br₂N₂O₂

MW 360

InChIKey LQWOJDRXMAFUSC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

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 0.67

logP 3.1546

PSA 55.12

MR 70.3353

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.2262

PM7_Total_Energy_ev -2866.01142

PM7_Electronic_Energy_ev -17306.36449

PM7_Dipole_Debye 3.647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 270.81

PM7_COSMO_Volue_cubic_ang 297.52

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -5.3485

PM7_Electronigativity_ev 5.3485

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 3.216738136736759

OPENEYE_Name 1-[(3,5-dibromophenyl)methyl]imidazole-2-carboxylic acid

SMILES c1c(cc(cc1Br)Br)Cn2ccnc2C(=O)O

Canonical_SMILES Brc1cc(cc(c1)Br)Cn1ccnc1C(=O)O

InChI 1/C11H8Br2N2O2/c12-8-3-7(4-9(13)5-8)6-15-2-1-14-10(15)11(16)17/h1-5H,6H2,(H,16,17)/f/h16H

InChI_3D 1S/C11H8Br2N2O2/c12-8-3-7(4-9(13)5-8)6-15-2-1-14-10(15)11(16)17/h1-5H,6H2,(H,16,17)

AuxInfo 1/1/N:4,5,1,2,3,11,6,7,8,9,10,16,17,12,13,14,15/E:(3,4)(8,9)(12,13)(16,17)/F:4,5,1,2,3,11,6,7,8,9,10,16,17,12,13,15,14/E:(3,4)(8,9)(12,13)/rA:25nCCCCCCCCCCCNNOOBrBrHHHHHHHH/rB:;;;d4;d1s2;s1d3;d2s3;;s9;s6;s4d9;s5s9s11;d10;s10;s7;s8;s1;s2;s3;s4;s5;s11;s11;s15;/rC:1.3622,4.0452,0;-.3729,4.0451,0;.4945,5.5478,0;;-.3065,.9519,0;.4976,3.5426,0;1.365,5.0452,0;-.3789,5.0503,0;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;2.2317,5.544,0;-1.245,5.5502,0;1.7952,3.7952,0;-.8052,3.7938,0;.4959,6.0478,0;-.2944,-.4041,0;-.7821,1.1062,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5194325

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194325.sdf

Formula	C₁₁H₈Br₂N₂O₂
MW	360
InChIKey	LQWOJDRXMAFUSC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
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	0.67
logP	3.1546
PSA	55.12
MR	70.3353
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.2262
PM7_Total_Energy_ev	-2866.01142
PM7_Electronic_Energy_ev	-17306.36449
PM7_Dipole_Debye	3.647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	270.81
PM7_COSMO_Volue_cubic_ang	297.52
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-5.3485
PM7_Electronigativity_ev	5.3485
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	3.216738136736759
OPENEYE_Name	1-[(3,5-dibromophenyl)methyl]imidazole-2-carboxylic acid
SMILES	c1c(cc(cc1Br)Br)Cn2ccnc2C(=O)O
Canonical_SMILES	Brc1cc(cc(c1)Br)Cn1ccnc1C(=O)O
InChI	1/C11H8Br2N2O2/c12-8-3-7(4-9(13)5-8)6-15-2-1-14-10(15)11(16)17/h1-5H,6H2,(H,16,17)/f/h16H
InChI_3D	1S/C11H8Br2N2O2/c12-8-3-7(4-9(13)5-8)6-15-2-1-14-10(15)11(16)17/h1-5H,6H2,(H,16,17)
AuxInfo	1/1/N:4,5,1,2,3,11,6,7,8,9,10,16,17,12,13,14,15/E:(3,4)(8,9)(12,13)(16,17)/F:4,5,1,2,3,11,6,7,8,9,10,16,17,12,13,15,14/E:(3,4)(8,9)(12,13)/rA:25nCCCCCCCCCCCNNOOBrBrHHHHHHHH/rB:;;;d4;d1s2;s1d3;d2s3;;s9;s6;s4d9;s5s9s11;d10;s10;s7;s8;s1;s2;s3;s4;s5;s11;s11;s15;/rC:1.3622,4.0452,0;-.3729,4.0451,0;.4945,5.5478,0;;-.3065,.9519,0;.4976,3.5426,0;1.365,5.0452,0;-.3789,5.0503,0;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;2.2317,5.544,0;-1.245,5.5502,0;1.7952,3.7952,0;-.8052,3.7938,0;.4959,6.0478,0;-.2944,-.4041,0;-.7821,1.1062,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5194325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194325.sdf