CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104068_t1 (4201)

Formula C₁₀H₆N₄O₂

MW 214.18

InChIKey OCHSGQFZMOLCFY-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 0.9731

PSA 84.67

MR 55.6557

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.02986

PM7_Total_Energy_ev -2640.2876

PM7_Electronic_Energy_ev -14851.07358

PM7_Dipole_Debye 2.37349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -2.119

PM7_COSMO_Area_square_ang 219.36

PM7_COSMO_Volue_cubic_ang 227.91

PM7_Electron_Affinity_ev 2.119

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -6.077

PM7_Electronigativity_ev 6.077

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 4.665225997978777

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

SMILES c1ccc(cc1)c2c(=O)[nH]c3c(n2)non3

Canonical_SMILES O=c1[nH]c2nonc2nc1c1ccccc1

InChI 1/C10H6N4O2/c15-10-7(6-4-2-1-3-5-6)11-8-9(12-10)14-16-13-8/h1-5H,(H,12,14,15)/f/h12H

InChI_3D 1S/C10H6N4O2/c15-10-7(6-4-2-1-3-5-6)11-8-9(12-10)14-16-13-8/h1-5H,(H,12,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCCCNNNNOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7;d7s8;s9s10;d8;d9;s13s14;d10;s1;s2;s3;s4;s5;s12;/rC:-2.605,-1.5089,0;-2.6093,-.5088,0;-1.7397,-2.0102,0;-1.7395,-.005,0;-.8698,-1.5063,0;-.8653,-.5012,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-3.0376,-1.7595,0;-3.043,-.2601,0;-1.7397,-2.5102,0;-1.7416,.495,0;-.4372,-1.757,0;.868,2.0137,0;

Duplicates CHEMBL104068_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t1.sdf

Formula	C₁₀H₆N₄O₂
MW	214.18
InChIKey	OCHSGQFZMOLCFY-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	0.9731
PSA	84.67
MR	55.6557
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.02986
PM7_Total_Energy_ev	-2640.2876
PM7_Electronic_Energy_ev	-14851.07358
PM7_Dipole_Debye	2.37349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-2.119
PM7_COSMO_Area_square_ang	219.36
PM7_COSMO_Volue_cubic_ang	227.91
PM7_Electron_Affinity_ev	2.119
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-6.077
PM7_Electronigativity_ev	6.077
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	4.665225997978777
OPENEYE_Name	6-phenyl-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1ccc(cc1)c2c(=O)[nH]c3c(n2)non3
Canonical_SMILES	O=c1[nH]c2nonc2nc1c1ccccc1
InChI	1/C10H6N4O2/c15-10-7(6-4-2-1-3-5-6)11-8-9(12-10)14-16-13-8/h1-5H,(H,12,14,15)/f/h12H
InChI_3D	1S/C10H6N4O2/c15-10-7(6-4-2-1-3-5-6)11-8-9(12-10)14-16-13-8/h1-5H,(H,12,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCCCNNNNOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7;d7s8;s9s10;d8;d9;s13s14;d10;s1;s2;s3;s4;s5;s12;/rC:-2.605,-1.5089,0;-2.6093,-.5088,0;-1.7397,-2.0102,0;-1.7395,-.005,0;-.8698,-1.5063,0;-.8653,-.5012,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-3.0376,-1.7595,0;-3.043,-.2601,0;-1.7397,-2.5102,0;-1.7416,.495,0;-.4372,-1.757,0;.868,2.0137,0;
Duplicates	CHEMBL104068_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t1.sdf