CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109174_t0 (9837)

Formula C₁₁H₈N₄O₃

MW 244.21

InChIKey UTWVOMNJJILUBD-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 67.48033

PM7_Total_Energy_ev -3084.4521

PM7_Electronic_Energy_ev -18305.2139

PM7_Dipole_Debye 5.5714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -2.668

PM7_COSMO_Area_square_ang 248.86

PM7_COSMO_Volue_cubic_ang 260.4

PM7_Electron_Affinity_ev 2.668

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 6.709

PM7_Global_Hardness_ev 3.3545

PM7_Global_Softness_ev 0.2981070204203309

PM7_Chemical_Potential_ev -6.0225

PM7_Electronigativity_ev 6.0225

PM7_Back_Donation_Energy_ev -0.838625

PM7_Electrophilicity_ev 5.406246273662244

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

SMILES c1cc(cc(c1)OC)c2c(nc3c(n2)non3)O

Canonical_SMILES COc1cccc(c1)c1nc2nonc2nc1O

InChI 1/C11H8N4O3/c1-17-7-4-2-3-6(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/c1-17-7-4-2-3-6(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/F:m/rA:26nCCCCCCCCCCCNNNNOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7;;d7s8;s9d10;d8;d9;s14s15;s10;s6s11;s1;s2;s3;s4;s11;s11;s11;s17;/rC:-2.6025,.4899,0;-1.7328,-.0038,0;-2.6068,1.4951,0;-.8719,1.5027,0;-.8675,.4975,0;-1.7416,2.0066,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.6141,3.5028,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7459,3.0066,0;-3.034,.2374,0;-1.7306,-.5038,0;-3.0417,1.7419,0;-.4392,1.7533,0;-2.8622,3.0687,0;-3.0482,3.7509,0;-2.366,3.9369,0;-.8646,-2.007,0;

Duplicates CHEMBL109174_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t0.sdf

Formula	C₁₁H₈N₄O₃
MW	244.21
InChIKey	UTWVOMNJJILUBD-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	67.48033
PM7_Total_Energy_ev	-3084.4521
PM7_Electronic_Energy_ev	-18305.2139
PM7_Dipole_Debye	5.5714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-2.668
PM7_COSMO_Area_square_ang	248.86
PM7_COSMO_Volue_cubic_ang	260.4
PM7_Electron_Affinity_ev	2.668
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	6.709
PM7_Global_Hardness_ev	3.3545
PM7_Global_Softness_ev	0.2981070204203309
PM7_Chemical_Potential_ev	-6.0225
PM7_Electronigativity_ev	6.0225
PM7_Back_Donation_Energy_ev	-0.838625
PM7_Electrophilicity_ev	5.406246273662244
OPENEYE_Name	6-(3-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(cc(c1)OC)c2c(nc3c(n2)non3)O
Canonical_SMILES	COc1cccc(c1)c1nc2nonc2nc1O
InChI	1/C11H8N4O3/c1-17-7-4-2-3-6(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/c1-17-7-4-2-3-6(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/F:m/rA:26nCCCCCCCCCCCNNNNOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7;;d7s8;s9d10;d8;d9;s14s15;s10;s6s11;s1;s2;s3;s4;s11;s11;s11;s17;/rC:-2.6025,.4899,0;-1.7328,-.0038,0;-2.6068,1.4951,0;-.8719,1.5027,0;-.8675,.4975,0;-1.7416,2.0066,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.6141,3.5028,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7459,3.0066,0;-3.034,.2374,0;-1.7306,-.5038,0;-3.0417,1.7419,0;-.4392,1.7533,0;-2.8622,3.0687,0;-3.0482,3.7509,0;-2.366,3.9369,0;-.8646,-2.007,0;
Duplicates	CHEMBL109174_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t0.sdf