CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190444_t0 (2532668)

Formula C₁₂H₇BrFN₃O

MW 308.11

InChIKey SEYHSQJDXUQKEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.2228

PSA 42.46

MR 68.2257

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.56836

PM7_Total_Energy_ev -3106.23953

PM7_Electronic_Energy_ev -17890.35363

PM7_Dipole_Debye 3.41712

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.416

PM7_COSMO_Area_square_ang 264.92

PM7_COSMO_Volue_cubic_ang 281.09

PM7_Electron_Affinity_ev 1.416

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 3.5712190476190475

OPENEYE_Name 2-(4-bromophenyl)-6-fluoro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium

SMILES c1cc(ccc1c2nc3ccc(cn3[n+]2[O-])F)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2n(n1O)cc(cc2)F

InChI 1/C12H7BrFN3O/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-16(11)17(12)18/h1-7H

InChI_3D 1S/C12H8BrFN3O/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-16(11)17(12)18/h1-7,18H

AuxInfo 1/0/N:1,2,3,4,10,9,11,5,6,12,8,7,18,17,13,14,15,16/E:(1,2)(3,4)/CRV:17.5/rA:25nCCCCCCCCCCCCNNN+O-FBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;;s10d11;s7d8;s8s11;d7s14;s15;s12;s6;s1;s2;s3;s4;s9;s10;s11;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;-.8675,1.5033,0;7.2962,.5024,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;

Duplicates CHEMBL5190444_t0;CHEMBL5190444_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190444_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190444_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190444_t0.sdf

Formula	C₁₂H₇BrFN₃O
MW	308.11
InChIKey	SEYHSQJDXUQKEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.2228
PSA	42.46
MR	68.2257
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.56836
PM7_Total_Energy_ev	-3106.23953
PM7_Electronic_Energy_ev	-17890.35363
PM7_Dipole_Debye	3.41712
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.416
PM7_COSMO_Area_square_ang	264.92
PM7_COSMO_Volue_cubic_ang	281.09
PM7_Electron_Affinity_ev	1.416
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	3.5712190476190475
OPENEYE_Name	2-(4-bromophenyl)-6-fluoro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES	c1cc(ccc1c2nc3ccc(cn3[n+]2[O-])F)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(n1O)cc(cc2)F
InChI	1/C12H7BrFN3O/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-16(11)17(12)18/h1-7H
InChI_3D	1S/C12H8BrFN3O/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-16(11)17(12)18/h1-7,18H
AuxInfo	1/0/N:1,2,3,4,10,9,11,5,6,12,8,7,18,17,13,14,15,16/E:(1,2)(3,4)/CRV:17.5/rA:25nCCCCCCCCCCCCNNN+O-FBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;;s10d11;s7d8;s8s11;d7s14;s15;s12;s6;s1;s2;s3;s4;s9;s10;s11;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;-.8675,1.5033,0;7.2962,.5024,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;
Duplicates	CHEMBL5190444_t0;CHEMBL5190444_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190444_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190444_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190444_t0.sdf