CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106637_t0 (7017)

Formula C₁₀H₅FN₄O₂

MW 232.18

InChIKey ARIUEUFAWPJWQT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

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 1.61

logP 1.5245

PSA 84.93

MR 54.811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.67377

PM7_Total_Energy_ev -3091.73577

PM7_Electronic_Energy_ev -16764.63398

PM7_Dipole_Debye 2.90669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.266

PM7_LUMO_Energy_ev -2.851

PM7_COSMO_Area_square_ang 227.27

PM7_COSMO_Volue_cubic_ang 236.41

PM7_Electron_Affinity_ev 2.851

PM7_Ionization_Energy_ev 10.266

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -6.5585

PM7_Electronigativity_ev 6.5585

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 5.800933546864464

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

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

Canonical_SMILES Fc1cccc(c1)c1nc2nonc2nc1O

InChI 1/C10H5FN4O2/c11-6-3-1-2-5(4-6)7-10(16)13-9-8(12-7)14-17-15-9/h1-4H,(H,13,15,16)/f/h16H

InChI_3D 1S/C10H5FN4O2/c11-6-3-1-2-5(4-6)7-10(16)13-9-8(12-7)14-17-15-9/h1-4H,(H,13,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,17,11,12,13,14,16,15/F:m/rA:22nCCCCCCCCCCNNNNOOFHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7;d7s8;s9d10;d8;d9;s13s14;s10;s6;s1;s2;s3;s4;s16;/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;.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;-.8646,-2.007,0;

Duplicates CHEMBL106637_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106637_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106637_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106637_t0.sdf

Formula	C₁₀H₅FN₄O₂
MW	232.18
InChIKey	ARIUEUFAWPJWQT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
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	1.61
logP	1.5245
PSA	84.93
MR	54.811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.67377
PM7_Total_Energy_ev	-3091.73577
PM7_Electronic_Energy_ev	-16764.63398
PM7_Dipole_Debye	2.90669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.266
PM7_LUMO_Energy_ev	-2.851
PM7_COSMO_Area_square_ang	227.27
PM7_COSMO_Volue_cubic_ang	236.41
PM7_Electron_Affinity_ev	2.851
PM7_Ionization_Energy_ev	10.266
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-6.5585
PM7_Electronigativity_ev	6.5585
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	5.800933546864464
OPENEYE_Name	6-(3-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(cc(c1)F)c2c(nc3c(n2)non3)O
Canonical_SMILES	Fc1cccc(c1)c1nc2nonc2nc1O
InChI	1/C10H5FN4O2/c11-6-3-1-2-5(4-6)7-10(16)13-9-8(12-7)14-17-15-9/h1-4H,(H,13,15,16)/f/h16H
InChI_3D	1S/C10H5FN4O2/c11-6-3-1-2-5(4-6)7-10(16)13-9-8(12-7)14-17-15-9/h1-4H,(H,13,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,17,11,12,13,14,16,15/F:m/rA:22nCCCCCCCCCCNNNNOOFHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7;d7s8;s9d10;d8;d9;s13s14;s10;s6;s1;s2;s3;s4;s16;/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;.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;-.8646,-2.007,0;
Duplicates	CHEMBL106637_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106637_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106637_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106637_t0.sdf