CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194336 (2536945)

Formula C₁₃H₇BrF₃N₃

MW 342.12

InChIKey NBDVEQLTYXRWJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 29

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 4.45

logP 4.1776

PSA 30.19

MR 71.125

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.70173

PM7_Total_Energy_ev -3867.88382

PM7_Electronic_Energy_ev -21575.26636

PM7_Dipole_Debye 5.32213

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 287.89

PM7_COSMO_Volue_cubic_ang 307.26

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -5.638

PM7_Electronigativity_ev 5.638

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 3.8623382746051034

OPENEYE_Name 6-bromo-2-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine

SMILES c1cc(ccc1c2nc3ccc(cn3n2)Br)C(F)(F)F

Canonical_SMILES Brc1ccc2n(c1)nc(n2)c1ccc(cc1)C(F)(F)F

InChI 1/C13H7BrF3N3/c14-10-5-6-11-18-12(19-20(11)7-10)8-1-3-9(4-2-8)13(15,16)17/h1-7H

InChI_3D 1S/C13H7BrF3N3/c14-10-5-6-11-18-12(19-20(11)7-10)8-1-3-9(4-2-8)13(15,16)17/h1-7H

AuxInfo 1/0/N:1,2,3,4,10,9,11,5,6,12,8,7,13,20,17,18,19,14,15,16/E:(1,2)(3,4)(15,16,17)/rA:27nCCCCCCCCCCCCCNNNFFFBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;;s10d11;s6;s7d8;d7;s8s11s15;s13;s13;s13;s12;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;7.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;7.2961,.4966,0;7.2963,-1.5034,0;8.2962,-.5033,0;-.8653,-1.507,0;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 CHEMBL5194336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194336.sdf

Formula	C₁₃H₇BrF₃N₃
MW	342.12
InChIKey	NBDVEQLTYXRWJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	29
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	4.45
logP	4.1776
PSA	30.19
MR	71.125
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.70173
PM7_Total_Energy_ev	-3867.88382
PM7_Electronic_Energy_ev	-21575.26636
PM7_Dipole_Debye	5.32213
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	287.89
PM7_COSMO_Volue_cubic_ang	307.26
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-5.638
PM7_Electronigativity_ev	5.638
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	3.8623382746051034
OPENEYE_Name	6-bromo-2-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILES	c1cc(ccc1c2nc3ccc(cn3n2)Br)C(F)(F)F
Canonical_SMILES	Brc1ccc2n(c1)nc(n2)c1ccc(cc1)C(F)(F)F
InChI	1/C13H7BrF3N3/c14-10-5-6-11-18-12(19-20(11)7-10)8-1-3-9(4-2-8)13(15,16)17/h1-7H
InChI_3D	1S/C13H7BrF3N3/c14-10-5-6-11-18-12(19-20(11)7-10)8-1-3-9(4-2-8)13(15,16)17/h1-7H
AuxInfo	1/0/N:1,2,3,4,10,9,11,5,6,12,8,7,13,20,17,18,19,14,15,16/E:(1,2)(3,4)(15,16,17)/rA:27nCCCCCCCCCCCCCNNNFFFBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;;s10d11;s6;s7d8;d7;s8s11s15;s13;s13;s13;s12;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;7.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;7.2961,.4966,0;7.2963,-1.5034,0;8.2962,-.5033,0;-.8653,-1.507,0;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	CHEMBL5194336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194336.sdf