CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109219_p7_t0 (9898)

Formula C₆H₅Br₂N₄

MW 292.94

InChIKey CPEIJCFXDNXADY-CYYXYFHMNA-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 243.06856

PM7_Total_Energy_ev -1985.82028

PM7_Electronic_Energy_ev -9953.76579

PM7_Dipole_Debye 6.519

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.647

PM7_LUMO_Energy_ev -5.251

PM7_COSMO_Area_square_ang 215.62

PM7_COSMO_Volue_cubic_ang 216.74

PM7_Electron_Affinity_ev 5.251

PM7_Ionization_Energy_ev 12.647

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -8.949

PM7_Electronigativity_ev 8.949

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 10.82809640346133

OPENEYE_Name 4-bromo-2-(4-bromo-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole

SMILES c1c(nc([nH]1)c2[nH+]c(c[nH]2)Br)Br

Canonical_SMILES Brc1c[nH]c(n1)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/h9-11H/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:1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:2,1,4,3,6,5,12,11,10,9,8,7/rA:17nCCCCCCNN+NNBrBrHHHHH/rB:;d1;d2;;s5;s3d5;s4d6;s1s5;s2s6;s3;s4;s1;s2;s9;s10;s8;/rC:;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-.2824,-1.7601,0;5.1418,-.0009,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;

Duplicates CHEMBL109219_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p7_t0.sdf

Formula	C₆H₅Br₂N₄
MW	292.94
InChIKey	CPEIJCFXDNXADY-CYYXYFHMNA-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	243.06856
PM7_Total_Energy_ev	-1985.82028
PM7_Electronic_Energy_ev	-9953.76579
PM7_Dipole_Debye	6.519
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.647
PM7_LUMO_Energy_ev	-5.251
PM7_COSMO_Area_square_ang	215.62
PM7_COSMO_Volue_cubic_ang	216.74
PM7_Electron_Affinity_ev	5.251
PM7_Ionization_Energy_ev	12.647
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-8.949
PM7_Electronigativity_ev	8.949
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	10.82809640346133
OPENEYE_Name	4-bromo-2-(4-bromo-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole
SMILES	c1c(nc([nH]1)c2[nH+]c(c[nH]2)Br)Br
Canonical_SMILES	Brc1c[nH]c(n1)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/h9-11H/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:1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:2,1,4,3,6,5,12,11,10,9,8,7/rA:17nCCCCCCNN+NNBrBrHHHHH/rB:;d1;d2;;s5;s3d5;s4d6;s1s5;s2s6;s3;s4;s1;s2;s9;s10;s8;/rC:;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-.2824,-1.7601,0;5.1418,-.0009,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;
Duplicates	CHEMBL109219_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109219_p7_t0.sdf