CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198934 (2541887)

Formula C₁₃H₇BrN₄

MW 299.13

InChIKey MVMAFHOUFGMTQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.03048

PSA 53.98

MR 70.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.26233

PM7_Total_Energy_ev -2655.74393

PM7_Electronic_Energy_ev -15973.68589

PM7_Dipole_Debye 1.187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -1.733

PM7_COSMO_Area_square_ang 273.45

PM7_COSMO_Volue_cubic_ang 286.77

PM7_Electron_Affinity_ev 1.733

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -5.632

PM7_Electronigativity_ev 5.632

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 4.067635804052321

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

SMILES C(#N)c1ccc2nc(nn2c1)c3ccc(cc3)Br

Canonical_SMILES N#Cc1ccc2n(c1)nc(n2)c1ccc(cc1)Br

InChI 1/C13H7BrN4/c14-11-4-2-10(3-5-11)13-16-12-6-1-9(7-15)8-18(12)17-13/h1-6,8H

InChI_3D 1S/C13H7BrN4/c14-11-4-2-10(3-5-11)13-16-12-6-1-9(7-15)8-18(12)17-13/h1-6,8H

AuxInfo 1/0/N:11,2,3,4,5,10,1,12,13,6,7,9,8,18,14,15,16,17/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCCNNNNBrHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;;s9;d10;;s1s11d12;t1;s8d9;d8;s9s12s16;s7;s2;s3;s4;s5;s10;s11;s12;/rC:-.8653,-1.507,0;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;-1.7306,-2.0082,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;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 CHEMBL5198934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198934.sdf

Formula	C₁₃H₇BrN₄
MW	299.13
InChIKey	MVMAFHOUFGMTQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.03048
PSA	53.98
MR	70.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.26233
PM7_Total_Energy_ev	-2655.74393
PM7_Electronic_Energy_ev	-15973.68589
PM7_Dipole_Debye	1.187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-1.733
PM7_COSMO_Area_square_ang	273.45
PM7_COSMO_Volue_cubic_ang	286.77
PM7_Electron_Affinity_ev	1.733
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-5.632
PM7_Electronigativity_ev	5.632
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	4.067635804052321
OPENEYE_Name	2-(4-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
SMILES	C(#N)c1ccc2nc(nn2c1)c3ccc(cc3)Br
Canonical_SMILES	N#Cc1ccc2n(c1)nc(n2)c1ccc(cc1)Br
InChI	1/C13H7BrN4/c14-11-4-2-10(3-5-11)13-16-12-6-1-9(7-15)8-18(12)17-13/h1-6,8H
InChI_3D	1S/C13H7BrN4/c14-11-4-2-10(3-5-11)13-16-12-6-1-9(7-15)8-18(12)17-13/h1-6,8H
AuxInfo	1/0/N:11,2,3,4,5,10,1,12,13,6,7,9,8,18,14,15,16,17/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCCNNNNBrHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;;s9;d10;;s1s11d12;t1;s8d9;d8;s9s12s16;s7;s2;s3;s4;s5;s10;s11;s12;/rC:-.8653,-1.507,0;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;-1.7306,-2.0082,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;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	CHEMBL5198934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198934.sdf