CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193339 (2535828)

Formula C₁₃H₁₀BrN₃

MW 288.15

InChIKey YYDJXGOVNDHFNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

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 3.84

logP 3.4672

PSA 30.19

MR 71.089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.00723

PM7_Total_Energy_ev -2510.94035

PM7_Electronic_Energy_ev -15478.25539

PM7_Dipole_Debye 0.50725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 267

PM7_COSMO_Volue_cubic_ang 278.69

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 3.2683975869809205

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

SMILES c1cc(ccc1c2nc3ccc(cn3n2)Br)C

Canonical_SMILES Cc1ccc(cc1)c1nn2c(n1)ccc(c2)Br

InChI 1/C13H10BrN3/c1-9-2-4-10(5-3-9)13-15-12-7-6-11(14)8-17(12)16-13/h2-8H,1H3

InChI_3D 1S/C13H10BrN3/c1-9-2-4-10(5-3-9)13-15-12-7-6-11(14)8-17(12)16-13/h2-8H,1H3

AuxInfo 1/0/N:13,3,4,1,2,10,9,11,6,5,12,8,7,17,14,15,16/E:(2,3)(4,5)/rA:27nCCCCCCCCCCCCCNNNBrHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;;s10d11;s6;s7d8;d7;s8s11s15;s12;s1;s2;s3;s4;s9;s10;s11;s13;s13;s13;/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;-.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;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;

Duplicates CHEMBL5193339

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193339.sdf

Formula	C₁₃H₁₀BrN₃
MW	288.15
InChIKey	YYDJXGOVNDHFNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
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	3.84
logP	3.4672
PSA	30.19
MR	71.089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.00723
PM7_Total_Energy_ev	-2510.94035
PM7_Electronic_Energy_ev	-15478.25539
PM7_Dipole_Debye	0.50725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	267
PM7_COSMO_Volue_cubic_ang	278.69
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	3.2683975869809205
OPENEYE_Name	6-bromo-2-(p-tolyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILES	c1cc(ccc1c2nc3ccc(cn3n2)Br)C
Canonical_SMILES	Cc1ccc(cc1)c1nn2c(n1)ccc(c2)Br
InChI	1/C13H10BrN3/c1-9-2-4-10(5-3-9)13-15-12-7-6-11(14)8-17(12)16-13/h2-8H,1H3
InChI_3D	1S/C13H10BrN3/c1-9-2-4-10(5-3-9)13-15-12-7-6-11(14)8-17(12)16-13/h2-8H,1H3
AuxInfo	1/0/N:13,3,4,1,2,10,9,11,6,5,12,8,7,17,14,15,16/E:(2,3)(4,5)/rA:27nCCCCCCCCCCCCCNNNBrHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;;s10d11;s6;s7d8;d7;s8s11s15;s12;s1;s2;s3;s4;s9;s10;s11;s13;s13;s13;/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;-.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;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;
Duplicates	CHEMBL5193339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193339.sdf