CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106587_t1 (6960)

Formula C₁₁H₈N₄O₃

MW 244.21

InChIKey RCSFJBOXDLLPIB-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 48.98952

PM7_Total_Energy_ev -3085.25991

PM7_Electronic_Energy_ev -18190.00827

PM7_Dipole_Debye 2.78436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -2.026

PM7_COSMO_Area_square_ang 248.36

PM7_COSMO_Volue_cubic_ang 261.18

PM7_Electron_Affinity_ev 2.026

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -5.7105

PM7_Electronigativity_ev 5.7105

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 4.42526940561813

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

SMILES c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)OC

Canonical_SMILES COc1ccc(cc1)c1nc2nonc2[nH]c1=O

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/h13H

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;s9s10;d8;d9;s14s15;d10;s6s11;s1;s2;s3;s4;s11;s11;s11;s13;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-3.4689,-3.0101,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-3.4703,-2.0101,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;-3.9689,-3.0108,0;-2.9689,-3.0094,0;-3.4682,-3.5101,0;.868,2.0137,0;

Duplicates CHEMBL106587_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t1.sdf

Formula	C₁₁H₈N₄O₃
MW	244.21
InChIKey	RCSFJBOXDLLPIB-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	48.98952
PM7_Total_Energy_ev	-3085.25991
PM7_Electronic_Energy_ev	-18190.00827
PM7_Dipole_Debye	2.78436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-2.026
PM7_COSMO_Area_square_ang	248.36
PM7_COSMO_Volue_cubic_ang	261.18
PM7_Electron_Affinity_ev	2.026
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-5.7105
PM7_Electronigativity_ev	5.7105
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	4.42526940561813
OPENEYE_Name	6-(4-methoxyphenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)OC
Canonical_SMILES	COc1ccc(cc1)c1nc2nonc2[nH]c1=O
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/h13H
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;s9s10;d8;d9;s14s15;d10;s6s11;s1;s2;s3;s4;s11;s11;s11;s13;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-3.4689,-3.0101,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-3.4703,-2.0101,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;-3.9689,-3.0108,0;-2.9689,-3.0094,0;-3.4682,-3.5101,0;.868,2.0137,0;
Duplicates	CHEMBL106587_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106587_t1.sdf