CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104668_t0 (4849)

Formula C₁₀H₅BrN₄O₂

MW 293.08

InChIKey FOPJGUAKSYRXGF-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 2.27

logP 2.1479

PSA 84.93

MR 62.553

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.66534

PM7_Total_Energy_ev -2848.49553

PM7_Electronic_Energy_ev -16214.30097

PM7_Dipole_Debye 2.69635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev -2.839

PM7_COSMO_Area_square_ang 244.49

PM7_COSMO_Volue_cubic_ang 257.98

PM7_Electron_Affinity_ev 2.839

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -6.358

PM7_Electronigativity_ev 6.358

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 5.7437004830917875

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

SMILES c1cc(ccc1c2c(nc3c(n2)non3)O)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2nonc2nc1O

InChI 1/C10H5BrN4O2/c11-6-3-1-5(2-4-6)7-10(16)13-9-8(12-7)14-17-15-9/h1-4H,(H,13,15,16)/f/h16H

InChI_3D 1S/C10H5BrN4O2/c11-6-3-1-5(2-4-6)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/E:(1,2)(3,4)/F:m/E:m/rA:22nCCCCCCCCCCNNNNOOBrHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;d7s8;s9d10;d8;d9;s13s14;s10;s6;s1;s2;s3;s4;s16;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-2.6115,1.4976,0;;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;-3.4789,1.9951,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-.8646,-2.007,0;

Duplicates CHEMBL104668_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t0.sdf

Formula	C₁₀H₅BrN₄O₂
MW	293.08
InChIKey	FOPJGUAKSYRXGF-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	2.27
logP	2.1479
PSA	84.93
MR	62.553
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.66534
PM7_Total_Energy_ev	-2848.49553
PM7_Electronic_Energy_ev	-16214.30097
PM7_Dipole_Debye	2.69635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	-2.839
PM7_COSMO_Area_square_ang	244.49
PM7_COSMO_Volue_cubic_ang	257.98
PM7_Electron_Affinity_ev	2.839
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-6.358
PM7_Electronigativity_ev	6.358
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	5.7437004830917875
OPENEYE_Name	6-(4-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(ccc1c2c(nc3c(n2)non3)O)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2nonc2nc1O
InChI	1/C10H5BrN4O2/c11-6-3-1-5(2-4-6)7-10(16)13-9-8(12-7)14-17-15-9/h1-4H,(H,13,15,16)/f/h16H
InChI_3D	1S/C10H5BrN4O2/c11-6-3-1-5(2-4-6)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/E:(1,2)(3,4)/F:m/E:m/rA:22nCCCCCCCCCCNNNNOOBrHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;d7s8;s9d10;d8;d9;s13s14;s10;s6;s1;s2;s3;s4;s16;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-2.6115,1.4976,0;;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;-3.4789,1.9951,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-.8646,-2.007,0;
Duplicates	CHEMBL104668_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t0.sdf