CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109219_p0_t0 (9896)

Formula C₆H₄Br₂N₄

MW 291.93

InChIKey CPEIJCFXDNXADY-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.3248

PSA 57.36

MR 51.5694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.62796

PM7_Total_Energy_ev -1979.32396

PM7_Electronic_Energy_ev -9743.94532

PM7_Dipole_Debye 0.00155

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 212.49

PM7_COSMO_Volue_cubic_ang 212.41

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.819186481331638

OPENEYE_Name 4-bromo-2-(4-bromo-1~{H}-imidazol-2-yl)-1~{H}-imidazole

SMILES c1c(nc([nH]1)c2nc(c[nH]2)Br)Br

Canonical_SMILES Brc1nc([nH]c1)c1[nH]cc(n1)Br

InChI 1/C6H4Br2N4/c7-3-1-9-5(11-3)6-10-2-4(8)12-6/h1-2H,(H,9,11)(H,10,12)/f/h9-10H

InChI_3D 1S/C6H4Br2N4/c7-3-1-9-5(11-3)6-10-2-4(8)12-6/h1-2H,(H,9,11)(H,10,12)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCNNNNBrBrHHHH/rB:;d1;d2;;s5;s3d5;s4d6;s1s5;s2s6;s3;s4;s1;s2;s9;s10;/rC:;4.1907,.3078,0;.3065,-.9519,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;-.2824,-1.7601,0;4.473,2.0679,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;

Duplicates CHEMBL109219_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t0.sdf

Formula	C₆H₄Br₂N₄
MW	291.93
InChIKey	CPEIJCFXDNXADY-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.3248
PSA	57.36
MR	51.5694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.62796
PM7_Total_Energy_ev	-1979.32396
PM7_Electronic_Energy_ev	-9743.94532
PM7_Dipole_Debye	0.00155
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	212.49
PM7_COSMO_Volue_cubic_ang	212.41
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.819186481331638
OPENEYE_Name	4-bromo-2-(4-bromo-1~{H}-imidazol-2-yl)-1~{H}-imidazole
SMILES	c1c(nc([nH]1)c2nc(c[nH]2)Br)Br
Canonical_SMILES	Brc1nc([nH]c1)c1[nH]cc(n1)Br
InChI	1/C6H4Br2N4/c7-3-1-9-5(11-3)6-10-2-4(8)12-6/h1-2H,(H,9,11)(H,10,12)/f/h9-10H
InChI_3D	1S/C6H4Br2N4/c7-3-1-9-5(11-3)6-10-2-4(8)12-6/h1-2H,(H,9,11)(H,10,12)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCNNNNBrBrHHHH/rB:;d1;d2;;s5;s3d5;s4d6;s1s5;s2s6;s3;s4;s1;s2;s9;s10;/rC:;4.1907,.3078,0;.3065,-.9519,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;-.2824,-1.7601,0;4.473,2.0679,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;
Duplicates	CHEMBL109219_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t0.sdf