CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196574 (2539378)

Formula C₁₂H₇BrFN₃

MW 292.11

InChIKey KBXVEWXFYBAEAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.2979

PSA 30.19

MR 66.081

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.717

PM7_Total_Energy_ev -2812.91523

PM7_Electronic_Energy_ev -15771.06829

PM7_Dipole_Debye 3.20789

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 256.76

PM7_COSMO_Volue_cubic_ang 268.8

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -5.3665

PM7_Electronigativity_ev 5.3665

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.5806691843839364

OPENEYE_Name 2-(4-bromophenyl)-6-fluoro-[1,2,4]triazolo[1,5-a]pyridine

SMILES c1cc(ccc1c2nc3ccc(cn3n2)F)Br

Canonical_SMILES Brc1ccc(cc1)c1nn2c(n1)ccc(c2)F

InChI 1/C12H7BrFN3/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-17(11)16-12/h1-7H

InChI_3D 1S/C12H7BrFN3/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-17(11)16-12/h1-7H

AuxInfo 1/0/N:1,2,3,4,10,9,11,5,6,12,8,7,17,16,13,14,15/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCCNNNFBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;;s10d11;s7d8;d7;s8s11s14;s12;s6;s1;s2;s3;s4;s9;s10;s11;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-.8653,-1.507,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL5196574

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196574.sdf

Formula	C₁₂H₇BrFN₃
MW	292.11
InChIKey	KBXVEWXFYBAEAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.2979
PSA	30.19
MR	66.081
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.717
PM7_Total_Energy_ev	-2812.91523
PM7_Electronic_Energy_ev	-15771.06829
PM7_Dipole_Debye	3.20789
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	256.76
PM7_COSMO_Volue_cubic_ang	268.8
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-5.3665
PM7_Electronigativity_ev	5.3665
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.5806691843839364
OPENEYE_Name	2-(4-bromophenyl)-6-fluoro-[1,2,4]triazolo[1,5-a]pyridine
SMILES	c1cc(ccc1c2nc3ccc(cn3n2)F)Br
Canonical_SMILES	Brc1ccc(cc1)c1nn2c(n1)ccc(c2)F
InChI	1/C12H7BrFN3/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-17(11)16-12/h1-7H
InChI_3D	1S/C12H7BrFN3/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-17(11)16-12/h1-7H
AuxInfo	1/0/N:1,2,3,4,10,9,11,5,6,12,8,7,17,16,13,14,15/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCCNNNFBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;;s10d11;s7d8;d7;s8s11s14;s12;s6;s1;s2;s3;s4;s9;s10;s11;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-.8653,-1.507,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL5196574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196574.sdf