CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189187 (2531241)

Formula C₁₃H₉N₃O₂

MW 239.23

InChIKey BETHYGDDYXTKKV-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.5481

PSA 68.02

MR 66.0182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.12826

PM7_Total_Energy_ev -2864.94739

PM7_Electronic_Energy_ev -17325.37363

PM7_Dipole_Debye 1.98791

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 254.42

PM7_COSMO_Volue_cubic_ang 266.21

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -5.429

PM7_Electronigativity_ev 5.429

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 3.6750674563591024

OPENEYE_Name ~{N}-(2-pyridyl)-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)Nc3ccccn3

Canonical_SMILES O=C(c1noc2c1cccc2)Nc1ccccn1

InChI 1/C13H9N3O2/c17-13(15-11-7-3-4-8-14-11)12-9-5-1-2-6-10(9)18-16-12/h1-8H,(H,14,15,17)/f/h15H

InChI_3D 1S/C13H9N3O2/c17-13(15-11-7-3-4-8-14-11)12-9-5-1-2-6-10(9)18-16-12/h1-8H,(H,14,15,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,15,17,18/F:m/rA:27nCCCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;s9;d7;s11;d8s12;d11;s12s13;d13;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;0,1.0058,0;5.5827,-3.5799,0;4.9179,-4.327,0;.868,-.4979,0;.868,1.5137,0;5.2737,-2.6288,0;3.9341,-4.1208,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.2899,-2.4227,0;3.0028,-1.2637,0;3.6151,-3.1677,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0721,-3.6825,0;5.0745,-4.8018,0;.8677,-.9979,0;.868,2.0137,0;5.6077,-2.2568,0;3.6017,-4.4944,0;4.3155,-1.1001,0;

Duplicates CHEMBL5189187

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189187.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189187.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189187.sdf

Formula	C₁₃H₉N₃O₂
MW	239.23
InChIKey	BETHYGDDYXTKKV-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.5481
PSA	68.02
MR	66.0182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.12826
PM7_Total_Energy_ev	-2864.94739
PM7_Electronic_Energy_ev	-17325.37363
PM7_Dipole_Debye	1.98791
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	254.42
PM7_COSMO_Volue_cubic_ang	266.21
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-5.429
PM7_Electronigativity_ev	5.429
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	3.6750674563591024
OPENEYE_Name	~{N}-(2-pyridyl)-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)Nc3ccccn3
Canonical_SMILES	O=C(c1noc2c1cccc2)Nc1ccccn1
InChI	1/C13H9N3O2/c17-13(15-11-7-3-4-8-14-11)12-9-5-1-2-6-10(9)18-16-12/h1-8H,(H,14,15,17)/f/h15H
InChI_3D	1S/C13H9N3O2/c17-13(15-11-7-3-4-8-14-11)12-9-5-1-2-6-10(9)18-16-12/h1-8H,(H,14,15,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,15,17,18/F:m/rA:27nCCCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;s9;d7;s11;d8s12;d11;s12s13;d13;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;0,1.0058,0;5.5827,-3.5799,0;4.9179,-4.327,0;.868,-.4979,0;.868,1.5137,0;5.2737,-2.6288,0;3.9341,-4.1208,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.2899,-2.4227,0;3.0028,-1.2637,0;3.6151,-3.1677,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0721,-3.6825,0;5.0745,-4.8018,0;.8677,-.9979,0;.868,2.0137,0;5.6077,-2.2568,0;3.6017,-4.4944,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5189187
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189187.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189187.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189187.sdf