CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109219_p0_t1 (9897)

Formula C₆H₅Br₂N₄

MW 292.94

InChIKey CPEIJCFXDNXADY-MMQDWJHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 2.539

PSA 60.26

MR 52.5321

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.56743

PM7_Total_Energy_ev -1985.80022

PM7_Electronic_Energy_ev -9950.19734

PM7_Dipole_Debye 4.6878

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.946

PM7_LUMO_Energy_ev -5.226

PM7_COSMO_Area_square_ang 215.66

PM7_COSMO_Volue_cubic_ang 217.59

PM7_Electron_Affinity_ev 5.226

PM7_Ionization_Energy_ev 12.946

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -9.086

PM7_Electronigativity_ev 9.086

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 10.69370414507772

OPENEYE_Name 5-bromo-2-(5-bromo-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole

SMILES c1c([nH]c(n1)c2[nH]c(c[nH+]2)Br)Br

Canonical_SMILES Brc1cnc([nH]1)c1[nH]cc([nH]1)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)/p+1/fC6H5Br2N4/h9,11-12H/q+1

InChI_3D 1S/C6H5Br2N4/c7-3-1-9-5(11-3)6-10-2-4(8)12-6/h1-2,9,11H,(H,10,12)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,10,8,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:2,1,4,3,6,5,12,11,10,7,9,8/rA:17nCCCCCCNNNN+BrBrHHHHH/rB:;d1;d2;;s5;s1d5;s3s5;s4s6;s2d6;s3;s4;s1;s2;s8;s9;s10;/rC:;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-1.2577,1.2606,0;4.8353,.951,0;-.2944,-.4041,0;3.8721,2.6157,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;

Duplicates CHEMBL109219_p0_t1;CHEMBL109219_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t1.sdf

Formula	C₆H₅Br₂N₄
MW	292.94
InChIKey	CPEIJCFXDNXADY-MMQDWJHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	2.539
PSA	60.26
MR	52.5321
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.56743
PM7_Total_Energy_ev	-1985.80022
PM7_Electronic_Energy_ev	-9950.19734
PM7_Dipole_Debye	4.6878
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.946
PM7_LUMO_Energy_ev	-5.226
PM7_COSMO_Area_square_ang	215.66
PM7_COSMO_Volue_cubic_ang	217.59
PM7_Electron_Affinity_ev	5.226
PM7_Ionization_Energy_ev	12.946
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-9.086
PM7_Electronigativity_ev	9.086
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	10.69370414507772
OPENEYE_Name	5-bromo-2-(5-bromo-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole
SMILES	c1c([nH]c(n1)c2[nH]c(c[nH+]2)Br)Br
Canonical_SMILES	Brc1cnc([nH]1)c1[nH]cc([nH]1)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)/p+1/fC6H5Br2N4/h9,11-12H/q+1
InChI_3D	1S/C6H5Br2N4/c7-3-1-9-5(11-3)6-10-2-4(8)12-6/h1-2,9,11H,(H,10,12)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,10,8,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:2,1,4,3,6,5,12,11,10,7,9,8/rA:17nCCCCCCNNNN+BrBrHHHHH/rB:;d1;d2;;s5;s1d5;s3s5;s4s6;s2d6;s3;s4;s1;s2;s8;s9;s10;/rC:;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-1.2577,1.2606,0;4.8353,.951,0;-.2944,-.4041,0;3.8721,2.6157,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;
Duplicates	CHEMBL109219_p0_t1;CHEMBL109219_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p0_t1.sdf