CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189053_t0 (2531084)

Formula C₁₁H₈N₄O

MW 212.21

InChIKey HAYKOAYFWFXAQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.7162

PSA 55.35

MR 58.3627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.24228

PM7_Total_Energy_ev -2495.04438

PM7_Electronic_Energy_ev -14695.69409

PM7_Dipole_Debye 5.03437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 228.35

PM7_COSMO_Volue_cubic_ang 237.22

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.717

PM7_Global_Hardness_ev 3.8585

PM7_Global_Softness_ev 0.25916807049371515

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.964625

PM7_Electrophilicity_ev 3.2480293183879745

OPENEYE_Name 3-oxido-2-(3-pyridyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium

SMILES c1cc(cnc1)c2nc3ccccn3[n+]2[O-]

Canonical_SMILES On1c(nc2n1cccc2)c1cccnc1

InChI 1/C11H8N4O/c16-15-11(9-4-3-6-12-8-9)13-10-5-1-2-7-14(10)15/h1-8H

InChI_3D 1S/C11H9N4O/c16-15-11(9-4-3-6-12-8-9)13-10-5-1-2-7-14(10)15/h1-8,16H

AuxInfo 1/0/N:9,10,1,2,8,3,11,4,5,7,6,12,13,14,15,16/CRV:15.5/rA:24nCCCCCCCCCCCNNNN+O-HHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;d8;s9;d10;d3s4;s6d7;s7s11;d6s14;s15;s1;s2;s3;s4;s8;s9;s10;s11;/rC:5.787,1.372,0;4.787,1.3676,0;6.291,.5023,0;4.7897,-.3675,0;4.2858,.5023,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;5.7948,-.3719,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;6.0358,1.8058,0;4.5364,1.8002,0;6.791,.5045,0;4.5391,-.8002,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;

Duplicates CHEMBL5189053_t0;CHEMBL5189053_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189053_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189053_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189053_t0.sdf

Formula	C₁₁H₈N₄O
MW	212.21
InChIKey	HAYKOAYFWFXAQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.7162
PSA	55.35
MR	58.3627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.24228
PM7_Total_Energy_ev	-2495.04438
PM7_Electronic_Energy_ev	-14695.69409
PM7_Dipole_Debye	5.03437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	228.35
PM7_COSMO_Volue_cubic_ang	237.22
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.717
PM7_Global_Hardness_ev	3.8585
PM7_Global_Softness_ev	0.25916807049371515
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.964625
PM7_Electrophilicity_ev	3.2480293183879745
OPENEYE_Name	3-oxido-2-(3-pyridyl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES	c1cc(cnc1)c2nc3ccccn3[n+]2[O-]
Canonical_SMILES	On1c(nc2n1cccc2)c1cccnc1
InChI	1/C11H8N4O/c16-15-11(9-4-3-6-12-8-9)13-10-5-1-2-7-14(10)15/h1-8H
InChI_3D	1S/C11H9N4O/c16-15-11(9-4-3-6-12-8-9)13-10-5-1-2-7-14(10)15/h1-8,16H
AuxInfo	1/0/N:9,10,1,2,8,3,11,4,5,7,6,12,13,14,15,16/CRV:15.5/rA:24nCCCCCCCCCCCNNNN+O-HHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;d8;s9;d10;d3s4;s6d7;s7s11;d6s14;s15;s1;s2;s3;s4;s8;s9;s10;s11;/rC:5.787,1.372,0;4.787,1.3676,0;6.291,.5023,0;4.7897,-.3675,0;4.2858,.5023,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;5.7948,-.3719,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;6.0358,1.8058,0;4.5364,1.8002,0;6.791,.5045,0;4.5391,-.8002,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;
Duplicates	CHEMBL5189053_t0;CHEMBL5189053_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189053_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189053_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189053_t0.sdf