CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188998 (2531022)

Formula C₁₃H₉N₃O₂

MW 239.23

InChIKey OLDOAIHQBYYJCF-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 1.62

logP 2.5481

PSA 68.02

MR 66.0182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.04511

PM7_Total_Energy_ev -2864.94189

PM7_Electronic_Energy_ev -17299.46289

PM7_Dipole_Debye 5.16606

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -1.539

PM7_COSMO_Area_square_ang 253.68

PM7_COSMO_Volue_cubic_ang 265.92

PM7_Electron_Affinity_ev 1.539

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -5.615

PM7_Electronigativity_ev 5.615

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 3.8675447742885183

OPENEYE_Name ~{N}-(4-pyridyl)-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)Nc3ccncc3

Canonical_SMILES O=C(c1noc2c1cccc2)Nc1ccncc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,14,16,15,17,18/E:(5,6)(7,8)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s9;s12;s7d8;d12;s10s13;d13;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.2686,-2.6278,0;3.6185,-3.1639,0;5.5792,-3.5838,0;3.9291,-4.1199,0;1.736,-.0013,0;4.2899,-2.4227,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;4.911,-4.3347,0;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;.8677,-.9979,0;.868,2.0137,0;5.6027,-2.2558,0;3.1296,-3.0592,0;6.0686,-3.6864,0;3.5934,-4.4905,0;4.3155,-1.1001,0;

Duplicates CHEMBL5188998

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188998.sdf

Formula	C₁₃H₉N₃O₂
MW	239.23
InChIKey	OLDOAIHQBYYJCF-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	1.62
logP	2.5481
PSA	68.02
MR	66.0182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.04511
PM7_Total_Energy_ev	-2864.94189
PM7_Electronic_Energy_ev	-17299.46289
PM7_Dipole_Debye	5.16606
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-1.539
PM7_COSMO_Area_square_ang	253.68
PM7_COSMO_Volue_cubic_ang	265.92
PM7_Electron_Affinity_ev	1.539
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-5.615
PM7_Electronigativity_ev	5.615
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	3.8675447742885183
OPENEYE_Name	~{N}-(4-pyridyl)-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)Nc3ccncc3
Canonical_SMILES	O=C(c1noc2c1cccc2)Nc1ccncc1
InChI	1/C13H9N3O2/c17-13(15-9-5-7-14-8-6-9)12-10-3-1-2-4-11(10)18-16-12/h1-8H,(H,14,15,17)/f/h15H
InChI_3D	1S/C13H9N3O2/c17-13(15-9-5-7-14-8-6-9)12-10-3-1-2-4-11(10)18-16-12/h1-8H,(H,14,15,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,14,16,15,17,18/E:(5,6)(7,8)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s9;s12;s7d8;d12;s10s13;d13;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.2686,-2.6278,0;3.6185,-3.1639,0;5.5792,-3.5838,0;3.9291,-4.1199,0;1.736,-.0013,0;4.2899,-2.4227,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;4.911,-4.3347,0;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;.8677,-.9979,0;.868,2.0137,0;5.6027,-2.2558,0;3.1296,-3.0592,0;6.0686,-3.6864,0;3.5934,-4.4905,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5188998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188998.sdf