CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109174_t1 (9838)

Formula C₁₁H₈N₄O₃

MW 244.21

InChIKey UTWVOMNJJILUBD-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 0.9817

PSA 93.9

MR 62.1477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.21366

PM7_Total_Energy_ev -3085.16045

PM7_Electronic_Energy_ev -18307.82438

PM7_Dipole_Debye 3.51534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -2.092

PM7_COSMO_Area_square_ang 248.31

PM7_COSMO_Volue_cubic_ang 260.28

PM7_Electron_Affinity_ev 2.092

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -5.702

PM7_Electronigativity_ev 5.702

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 4.503158448753463

OPENEYE_Name 6-(3-methoxyphenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

SMILES c1cc(cc(c1)OC)c2c(=O)[nH]c3c(n2)non3

Canonical_SMILES COc1cccc(c1)c1nc2nonc2[nH]c1=O

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/h13H

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;s9s10;d8;d9;s14s15;d10;s6s11;s1;s2;s3;s4;s11;s11;s11;s13;/rC:-2.6003,-.5011,0;-1.7328,-.0037,0;-2.6004,-1.5063,0;-.8654,-1.5064,0;-.8653,-.5012,0;-1.7329,-2.0141,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-2.599,-3.514,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-1.7329,-3.0141,0;-3.033,-.2505,0;-1.7328,.4963,0;-3.0341,-1.755,0;-.4316,-1.7552,0;-2.849,-3.081,0;-2.349,-3.9471,0;-3.032,-3.764,0;.868,2.0137,0;

Duplicates CHEMBL109174_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t1.sdf

Formula	C₁₁H₈N₄O₃
MW	244.21
InChIKey	UTWVOMNJJILUBD-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	0.9817
PSA	93.9
MR	62.1477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.21366
PM7_Total_Energy_ev	-3085.16045
PM7_Electronic_Energy_ev	-18307.82438
PM7_Dipole_Debye	3.51534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-2.092
PM7_COSMO_Area_square_ang	248.31
PM7_COSMO_Volue_cubic_ang	260.28
PM7_Electron_Affinity_ev	2.092
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-5.702
PM7_Electronigativity_ev	5.702
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	4.503158448753463
OPENEYE_Name	6-(3-methoxyphenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(cc(c1)OC)c2c(=O)[nH]c3c(n2)non3
Canonical_SMILES	COc1cccc(c1)c1nc2nonc2[nH]c1=O
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/h13H
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;s9s10;d8;d9;s14s15;d10;s6s11;s1;s2;s3;s4;s11;s11;s11;s13;/rC:-2.6003,-.5011,0;-1.7328,-.0037,0;-2.6004,-1.5063,0;-.8654,-1.5064,0;-.8653,-.5012,0;-1.7329,-2.0141,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-2.599,-3.514,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-1.7329,-3.0141,0;-3.033,-.2505,0;-1.7328,.4963,0;-3.0341,-1.755,0;-.4316,-1.7552,0;-2.849,-3.081,0;-2.349,-3.9471,0;-3.032,-3.764,0;.868,2.0137,0;
Duplicates	CHEMBL109174_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109174_t1.sdf