CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104587_t0 (4767)

Formula C₁₀H₅BrN₄O₂

MW 293.08

InChIKey UZJGKNZFVUBJMQ-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 109.81133

PM7_Total_Energy_ev -2848.48269

PM7_Electronic_Energy_ev -16293.70099

PM7_Dipole_Debye 2.90842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev -2.831

PM7_COSMO_Area_square_ang 244.86

PM7_COSMO_Volue_cubic_ang 258.34

PM7_Electron_Affinity_ev 2.831

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -6.3505

PM7_Electronigativity_ev 6.3505

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 5.729343692285836

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

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

Canonical_SMILES Brc1cccc(c1)c1nc2nonc2nc1O

InChI 1/C10H5BrN4O2/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/C10H5BrN4O2/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:22nCCCCCCCCCCNNNNOOBrHHHHH/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 CHEMBL104587_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t0.sdf

Formula	C₁₀H₅BrN₄O₂
MW	293.08
InChIKey	UZJGKNZFVUBJMQ-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	109.81133
PM7_Total_Energy_ev	-2848.48269
PM7_Electronic_Energy_ev	-16293.70099
PM7_Dipole_Debye	2.90842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	-2.831
PM7_COSMO_Area_square_ang	244.86
PM7_COSMO_Volue_cubic_ang	258.34
PM7_Electron_Affinity_ev	2.831
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-6.3505
PM7_Electronigativity_ev	6.3505
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	5.729343692285836
OPENEYE_Name	6-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(cc(c1)Br)c2c(nc3c(n2)non3)O
Canonical_SMILES	Brc1cccc(c1)c1nc2nonc2nc1O
InChI	1/C10H5BrN4O2/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/C10H5BrN4O2/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:22nCCCCCCCCCCNNNNOOBrHHHHH/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	CHEMBL104587_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t0.sdf