CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104068_t0 (4200)

Formula C₁₀H₆N₄O₂

MW 214.18

InChIKey OCHSGQFZMOLCFY-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.3854

PSA 84.93

MR 54.853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.56404

PM7_Total_Energy_ev -2639.56768

PM7_Electronic_Energy_ev -14849.31553

PM7_Dipole_Debye 4.27248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev -2.696

PM7_COSMO_Area_square_ang 219.69

PM7_COSMO_Volue_cubic_ang 228.46

PM7_Electron_Affinity_ev 2.696

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -6.3865

PM7_Electronigativity_ev 6.3865

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 5.525996782278824

OPENEYE_Name 6-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol

SMILES c1ccc(cc1)c2c(nc3c(n2)non3)O

Canonical_SMILES Oc1nc2nonc2nc1c1ccccc1

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/h15H

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;s9d10;d8;d9;s13s14;s10;s1;s2;s3;s4;s5;s16;/rC:-2.6115,1.4976,0;-1.7483,2.0026,0;-2.6114,.4976,0;-.8763,1.5026,0;-1.7395,-.0025,0;-.8675,.4975,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.0452,1.7463,0;-1.7505,2.5026,0;-3.0441,.2469,0;-.4448,1.7551,0;-1.7395,-.5025,0;-.8646,-2.007,0;

Duplicates CHEMBL104068_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t0.sdf

Formula	C₁₀H₆N₄O₂
MW	214.18
InChIKey	OCHSGQFZMOLCFY-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.3854
PSA	84.93
MR	54.853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.56404
PM7_Total_Energy_ev	-2639.56768
PM7_Electronic_Energy_ev	-14849.31553
PM7_Dipole_Debye	4.27248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	-2.696
PM7_COSMO_Area_square_ang	219.69
PM7_COSMO_Volue_cubic_ang	228.46
PM7_Electron_Affinity_ev	2.696
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-6.3865
PM7_Electronigativity_ev	6.3865
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	5.525996782278824
OPENEYE_Name	6-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1ccc(cc1)c2c(nc3c(n2)non3)O
Canonical_SMILES	Oc1nc2nonc2nc1c1ccccc1
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/h15H
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;s9d10;d8;d9;s13s14;s10;s1;s2;s3;s4;s5;s16;/rC:-2.6115,1.4976,0;-1.7483,2.0026,0;-2.6114,.4976,0;-.8763,1.5026,0;-1.7395,-.0025,0;-.8675,.4975,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.0452,1.7463,0;-1.7505,2.5026,0;-3.0441,.2469,0;-.4448,1.7551,0;-1.7395,-.5025,0;-.8646,-2.007,0;
Duplicates	CHEMBL104068_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104068_t0.sdf