CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107094_t0 (7536)

Formula C₁₄H₁₃N₅O₃

MW 299.29

InChIKey IVMYIKIKLFUAHG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.287

PSA 97.4

MR 80.58

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.20836

PM7_Total_Energy_ev -3706.55664

PM7_Electronic_Energy_ev -24912.58635

PM7_Dipole_Debye 5.53243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -2.516

PM7_COSMO_Area_square_ang 300.35

PM7_COSMO_Volue_cubic_ang 327.82

PM7_Electron_Affinity_ev 2.516

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 6.081

PM7_Global_Hardness_ev 3.0405

PM7_Global_Softness_ev 0.328893274132544

PM7_Chemical_Potential_ev -5.5565

PM7_Electronigativity_ev 5.5565

PM7_Back_Donation_Energy_ev -0.760125

PM7_Electrophilicity_ev 5.077239310968591

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

SMILES c1cc(ccc1c2c(nc3c(n2)non3)O)N4CCOCC4

Canonical_SMILES Oc1nc2nonc2nc1c1ccc(cc1)N1CCOCC1

InChI 1/C14H13N5O3/c20-14-11(15-12-13(16-14)18-22-17-12)9-1-3-10(4-2-9)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,16,18,20)/f/h20H

InChI_3D 1S/C14H13N5O3/c20-14-11(15-12-13(16-14)18-22-17-12)9-1-3-10(4-2-9)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,16,18,20)

AuxInfo 1/1/N:1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,16,17,18,19,22,21,20/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;;s11;s12;d7s8;s9d10;d8;d9;s6s11s12;s17s18;s13s14;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s22;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-4.3421,1.49,0;-3.4789,2.9951,0;-5.214,1.9901,0;-4.3509,3.4952,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4789,1.9951,0;3.2858,-.5036,0;-5.2229,2.9952,0;-.8653,-1.507,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-4.0188,1.1086,0;-4.662,1.1058,0;-3.3088,3.4653,0;-2.9864,2.9088,0;-5.3828,1.5194,0;-5.707,2.0736,0;-4.6719,3.8785,0;-4.0299,3.8785,0;-.8646,-2.007,0;

Duplicates CHEMBL107094_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t0.sdf

Formula	C₁₄H₁₃N₅O₃
MW	299.29
InChIKey	IVMYIKIKLFUAHG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.287
PSA	97.4
MR	80.58
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.20836
PM7_Total_Energy_ev	-3706.55664
PM7_Electronic_Energy_ev	-24912.58635
PM7_Dipole_Debye	5.53243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-2.516
PM7_COSMO_Area_square_ang	300.35
PM7_COSMO_Volue_cubic_ang	327.82
PM7_Electron_Affinity_ev	2.516
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	6.081
PM7_Global_Hardness_ev	3.0405
PM7_Global_Softness_ev	0.328893274132544
PM7_Chemical_Potential_ev	-5.5565
PM7_Electronigativity_ev	5.5565
PM7_Back_Donation_Energy_ev	-0.760125
PM7_Electrophilicity_ev	5.077239310968591
OPENEYE_Name	6-(4-morpholinophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(ccc1c2c(nc3c(n2)non3)O)N4CCOCC4
Canonical_SMILES	Oc1nc2nonc2nc1c1ccc(cc1)N1CCOCC1
InChI	1/C14H13N5O3/c20-14-11(15-12-13(16-14)18-22-17-12)9-1-3-10(4-2-9)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,16,18,20)/f/h20H
InChI_3D	1S/C14H13N5O3/c20-14-11(15-12-13(16-14)18-22-17-12)9-1-3-10(4-2-9)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,16,18,20)
AuxInfo	1/1/N:1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,16,17,18,19,22,21,20/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;;s11;s12;d7s8;s9d10;d8;d9;s6s11s12;s17s18;s13s14;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s22;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-4.3421,1.49,0;-3.4789,2.9951,0;-5.214,1.9901,0;-4.3509,3.4952,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4789,1.9951,0;3.2858,-.5036,0;-5.2229,2.9952,0;-.8653,-1.507,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-4.0188,1.1086,0;-4.662,1.1058,0;-3.3088,3.4653,0;-2.9864,2.9088,0;-5.3828,1.5194,0;-5.707,2.0736,0;-4.6719,3.8785,0;-4.0299,3.8785,0;-.8646,-2.007,0;
Duplicates	CHEMBL107094_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t0.sdf