CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195119 (2537791)

Formula C₁₄H₁₁N₃O₂

MW 253.26

InChIKey HJFIHLVMXKWFPC-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

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 2.23

logP 2.5437

PSA 68.02

MR 69.2872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.22562

PM7_Total_Energy_ev -3013.63645

PM7_Electronic_Energy_ev -18833.0513

PM7_Dipole_Debye 3.30699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev -2.146

PM7_COSMO_Area_square_ang 276.23

PM7_COSMO_Volue_cubic_ang 294.29

PM7_Electron_Affinity_ev 2.146

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -6.0025

PM7_Electronigativity_ev 6.0025

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 4.671334921561001

OPENEYE_Name ~{N}-benzyl-2,1,3-benzoxadiazole-5-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2ccc3c(c2)non3

Canonical_SMILES O=C(c1ccc2c(c1)non2)NCc1ccccc1

InChI 1/C14H11N3O2/c18-14(15-9-10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-19-16-12/h1-8H,9H2,(H,15,18)/f/h15H

InChI_3D 1S/C14H11N3O2/c18-14(15-9-10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-19-16-12/h1-8H,9H2,(H,15,18)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,14,10,9,11,12,13,17,15,16,18,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8s11;s9;s10;d11;d12;s13s14;d13;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s17;/rC:-4.3342,-4.5171,0;-4.3385,-3.5171,0;-3.4689,-5.0184,0;;-3.4687,-3.0132,0;-2.5991,-4.5146,0;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;-2.5946,-3.5094,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.7292,-3.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-1.732,-1.0082,0;3.2858,-.5036,0;-4.7669,-4.7677,0;-4.7722,-3.2683,0;-3.4689,-5.5184,0;-.4337,.2487,0;-3.4709,-2.5132,0;-2.1665,-4.7652,0;.868,1.0079,0;.8677,-2.0037,0;-1.9799,-2.5756,0;-1.4786,-3.4409,0;-.4306,-2.7564,0;

Duplicates CHEMBL5195119

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195119.sdf

Formula	C₁₄H₁₁N₃O₂
MW	253.26
InChIKey	HJFIHLVMXKWFPC-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
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	2.23
logP	2.5437
PSA	68.02
MR	69.2872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.22562
PM7_Total_Energy_ev	-3013.63645
PM7_Electronic_Energy_ev	-18833.0513
PM7_Dipole_Debye	3.30699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	-2.146
PM7_COSMO_Area_square_ang	276.23
PM7_COSMO_Volue_cubic_ang	294.29
PM7_Electron_Affinity_ev	2.146
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-6.0025
PM7_Electronigativity_ev	6.0025
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	4.671334921561001
OPENEYE_Name	~{N}-benzyl-2,1,3-benzoxadiazole-5-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2ccc3c(c2)non3
Canonical_SMILES	O=C(c1ccc2c(c1)non2)NCc1ccccc1
InChI	1/C14H11N3O2/c18-14(15-9-10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-19-16-12/h1-8H,9H2,(H,15,18)/f/h15H
InChI_3D	1S/C14H11N3O2/c18-14(15-9-10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-19-16-12/h1-8H,9H2,(H,15,18)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,14,10,9,11,12,13,17,15,16,18,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8s11;s9;s10;d11;d12;s13s14;d13;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s17;/rC:-4.3342,-4.5171,0;-4.3385,-3.5171,0;-3.4689,-5.0184,0;;-3.4687,-3.0132,0;-2.5991,-4.5146,0;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;-2.5946,-3.5094,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.7292,-3.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-1.732,-1.0082,0;3.2858,-.5036,0;-4.7669,-4.7677,0;-4.7722,-3.2683,0;-3.4689,-5.5184,0;-.4337,.2487,0;-3.4709,-2.5132,0;-2.1665,-4.7652,0;.868,1.0079,0;.8677,-2.0037,0;-1.9799,-2.5756,0;-1.4786,-3.4409,0;-.4306,-2.7564,0;
Duplicates	CHEMBL5195119
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195119.sdf