CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106587_t0 (6959)

Formula C₁₁H₈N₄O₃

MW 244.21

InChIKey RCSFJBOXDLLPIB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

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 1.33

logP 1.394

PSA 94.16

MR 61.345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.49612

PM7_Total_Energy_ev -3084.54122

PM7_Electronic_Energy_ev -18191.42542

PM7_Dipole_Debye 4.98608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -2.608

PM7_COSMO_Area_square_ang 249.2

PM7_COSMO_Volue_cubic_ang 261.98

PM7_Electron_Affinity_ev 2.608

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 6.826

PM7_Global_Hardness_ev 3.413

PM7_Global_Softness_ev 0.2929973630237328

PM7_Chemical_Potential_ev -6.021

PM7_Electronigativity_ev 6.021

PM7_Back_Donation_Energy_ev -0.85325

PM7_Electrophilicity_ev 5.310934808086727

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

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

Canonical_SMILES COc1ccc(cc1)c1nc2nonc2nc1O

InChI 1/C11H8N4O3/c1-17-7-4-2-6(3-5-7)8-11(16)13-10-9(12-8)14-18-15-10/h2-5H,1H3,(H,13,15,16)/f/h16H

InChI_3D 1S/C11H8N4O3/c1-17-7-4-2-6(3-5-7)8-11(16)13-10-9(12-8)14-18-15-10/h2-5H,1H3,(H,13,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,14,15,17,18,16/E:(2,3)(4,5)/F:m/E:m/rA:26nCCCCCCCCCCCNNNNOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;d7s8;s9d10;d8;d9;s14s15;s10;s6s11;s1;s2;s3;s4;s11;s11;s11;s17;/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;-4.3435,1.4926,0;.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;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-4.0922,1.0603,0;-4.5948,1.9248,0;-4.7758,1.2413,0;-.8646,-2.007,0;

Duplicates CHEMBL106587_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t0.sdf

Formula	C₁₁H₈N₄O₃
MW	244.21
InChIKey	RCSFJBOXDLLPIB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
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	1.33
logP	1.394
PSA	94.16
MR	61.345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.49612
PM7_Total_Energy_ev	-3084.54122
PM7_Electronic_Energy_ev	-18191.42542
PM7_Dipole_Debye	4.98608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-2.608
PM7_COSMO_Area_square_ang	249.2
PM7_COSMO_Volue_cubic_ang	261.98
PM7_Electron_Affinity_ev	2.608
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	6.826
PM7_Global_Hardness_ev	3.413
PM7_Global_Softness_ev	0.2929973630237328
PM7_Chemical_Potential_ev	-6.021
PM7_Electronigativity_ev	6.021
PM7_Back_Donation_Energy_ev	-0.85325
PM7_Electrophilicity_ev	5.310934808086727
OPENEYE_Name	6-(4-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(ccc1c2c(nc3c(n2)non3)O)OC
Canonical_SMILES	COc1ccc(cc1)c1nc2nonc2nc1O
InChI	1/C11H8N4O3/c1-17-7-4-2-6(3-5-7)8-11(16)13-10-9(12-8)14-18-15-10/h2-5H,1H3,(H,13,15,16)/f/h16H
InChI_3D	1S/C11H8N4O3/c1-17-7-4-2-6(3-5-7)8-11(16)13-10-9(12-8)14-18-15-10/h2-5H,1H3,(H,13,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,14,15,17,18,16/E:(2,3)(4,5)/F:m/E:m/rA:26nCCCCCCCCCCCNNNNOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;d7s8;s9d10;d8;d9;s14s15;s10;s6s11;s1;s2;s3;s4;s11;s11;s11;s17;/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;-4.3435,1.4926,0;.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;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-4.0922,1.0603,0;-4.5948,1.9248,0;-4.7758,1.2413,0;-.8646,-2.007,0;
Duplicates	CHEMBL106587_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t0.sdf