CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197056 (2539908)

Formula C₁₈H₁₂BrN₃

MW 350.22

InChIKey BCVBKHVJUXTMKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

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 1

XLogP3 0

XLogP 5.4

logP 4.8258

PSA 30.19

MR 91.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.52109

PM7_Total_Energy_ev -3151.68166

PM7_Electronic_Energy_ev -21663.02415

PM7_Dipole_Debye 5.43144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 328

PM7_COSMO_Volue_cubic_ang 354.76

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 3.2595578624078625

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

SMILES c1ccc(cc1)c2ccc3nc(nn3c2)c4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)c1nn2c(n1)ccc(c2)c1ccccc1

InChI 1/C18H12BrN3/c19-16-9-6-14(7-10-16)18-20-17-11-8-15(12-22(17)21-18)13-4-2-1-3-5-13/h1-12H

InChI_3D 1S/C18H12BrN3/c19-16-9-6-14(7-10-16)18-20-17-11-8-15(12-22(17)21-18)13-4-2-1-3-5-13/h1-12H

AuxInfo 1/0/N:1,2,3,6,7,4,5,16,8,9,15,17,11,10,18,12,14,13,22,19,20,21/E:(2,3)(4,5)(6,7)(9,10)/rA:34nCCCCCCCCCCCCCCCCCCNNNBrHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;d15;;s11s16d17;s13d14;d13;s14s17s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;4.7832,.364,0;4.7833,-1.371,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;5.7884,.364,0;5.7885,-1.371,0;4.2858,-.5035,0;-.8653,-1.507,0;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;7.2962,-.5034,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;4.5326,.7966,0;4.5327,-1.8037,0;-1.7416,-.5108,0;-.4372,-2.7628,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL5197056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197056.sdf

Formula	C₁₈H₁₂BrN₃
MW	350.22
InChIKey	BCVBKHVJUXTMKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
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	1
XLogP3	0
XLogP	5.4
logP	4.8258
PSA	30.19
MR	91.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.52109
PM7_Total_Energy_ev	-3151.68166
PM7_Electronic_Energy_ev	-21663.02415
PM7_Dipole_Debye	5.43144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	328
PM7_COSMO_Volue_cubic_ang	354.76
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	3.2595578624078625
OPENEYE_Name	2-(4-bromophenyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine
SMILES	c1ccc(cc1)c2ccc3nc(nn3c2)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)c1nn2c(n1)ccc(c2)c1ccccc1
InChI	1/C18H12BrN3/c19-16-9-6-14(7-10-16)18-20-17-11-8-15(12-22(17)21-18)13-4-2-1-3-5-13/h1-12H
InChI_3D	1S/C18H12BrN3/c19-16-9-6-14(7-10-16)18-20-17-11-8-15(12-22(17)21-18)13-4-2-1-3-5-13/h1-12H
AuxInfo	1/0/N:1,2,3,6,7,4,5,16,8,9,15,17,11,10,18,12,14,13,22,19,20,21/E:(2,3)(4,5)(6,7)(9,10)/rA:34nCCCCCCCCCCCCCCCCCCNNNBrHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;d15;;s11s16d17;s13d14;d13;s14s17s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;4.7832,.364,0;4.7833,-1.371,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;5.7884,.364,0;5.7885,-1.371,0;4.2858,-.5035,0;-.8653,-1.507,0;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;7.2962,-.5034,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;4.5326,.7966,0;4.5327,-1.8037,0;-1.7416,-.5108,0;-.4372,-2.7628,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL5197056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197056.sdf