CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106713_t0 (7107)

Formula C₁₆H₁₀N₄O₃

MW 306.28

InChIKey LYPZKRSGTYLWEP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.1777

PSA 94.16

MR 81.369

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.53355

PM7_Total_Energy_ev -3725.2572

PM7_Electronic_Energy_ev -24746.21241

PM7_Dipole_Debye 4.98545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -2.696

PM7_COSMO_Area_square_ang 308.43

PM7_COSMO_Volue_cubic_ang 335.53

PM7_Electron_Affinity_ev 2.696

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 6.791

PM7_Global_Hardness_ev 3.3955

PM7_Global_Softness_ev 0.2945074363127669

PM7_Chemical_Potential_ev -6.0915

PM7_Electronigativity_ev 6.0915

PM7_Back_Donation_Energy_ev -0.848875

PM7_Electrophilicity_ev 5.464051281107348

OPENEYE_Name 6-(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol

SMILES c1ccc(cc1)Oc2ccc(cc2)c3c(nc4c(n3)non4)O

Canonical_SMILES Oc1nc2nonc2nc1c1ccc(cc1)Oc1ccccc1

InChI 1/C16H10N4O3/c21-16-13(17-14-15(18-16)20-23-19-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9H,(H,18,20,21)/f/h21H

InChI_3D 1S/C16H10N4O3/c21-16-13(17-14-15(18-16)20-23-19-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9H,(H,18,20,21)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s13;d13s14;s15d16;d14;d15;s19s20;s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;/rC:-3.4899,5.7555,0;-2.6209,5.2605,0;-4.3559,5.2554,0;-1.7306,-.0076,0;-.8675,1.4975,0;-2.618,4.2553,0;-4.353,4.2502,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-3.484,3.7451,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.4789,1.9951,0;-3.4913,6.2555,0;-2.189,5.5124,0;-4.7893,5.5048,0;-1.7284,-.5076,0;-.4348,1.7481,0;-2.1835,4.0078,0;-4.786,4.0003,0;-3.0341,.24,0;-1.7395,2.4976,0;-.8646,-2.007,0;

Duplicates CHEMBL106713_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t0.sdf

Formula	C₁₆H₁₀N₄O₃
MW	306.28
InChIKey	LYPZKRSGTYLWEP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.1777
PSA	94.16
MR	81.369
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.53355
PM7_Total_Energy_ev	-3725.2572
PM7_Electronic_Energy_ev	-24746.21241
PM7_Dipole_Debye	4.98545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-2.696
PM7_COSMO_Area_square_ang	308.43
PM7_COSMO_Volue_cubic_ang	335.53
PM7_Electron_Affinity_ev	2.696
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	6.791
PM7_Global_Hardness_ev	3.3955
PM7_Global_Softness_ev	0.2945074363127669
PM7_Chemical_Potential_ev	-6.0915
PM7_Electronigativity_ev	6.0915
PM7_Back_Donation_Energy_ev	-0.848875
PM7_Electrophilicity_ev	5.464051281107348
OPENEYE_Name	6-(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3c(nc4c(n3)non4)O
Canonical_SMILES	Oc1nc2nonc2nc1c1ccc(cc1)Oc1ccccc1
InChI	1/C16H10N4O3/c21-16-13(17-14-15(18-16)20-23-19-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9H,(H,18,20,21)/f/h21H
InChI_3D	1S/C16H10N4O3/c21-16-13(17-14-15(18-16)20-23-19-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9H,(H,18,20,21)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s13;d13s14;s15d16;d14;d15;s19s20;s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;/rC:-3.4899,5.7555,0;-2.6209,5.2605,0;-4.3559,5.2554,0;-1.7306,-.0076,0;-.8675,1.4975,0;-2.618,4.2553,0;-4.353,4.2502,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-3.484,3.7451,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.4789,1.9951,0;-3.4913,6.2555,0;-2.189,5.5124,0;-4.7893,5.5048,0;-1.7284,-.5076,0;-.4348,1.7481,0;-2.1835,4.0078,0;-4.786,4.0003,0;-3.0341,.24,0;-1.7395,2.4976,0;-.8646,-2.007,0;
Duplicates	CHEMBL106713_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t0.sdf