CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104668_t1 (4850)

Formula C₁₀H₅BrN₄O₂

MW 293.08

InChIKey FOPJGUAKSYRXGF-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

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 2.29

logP 1.7356

PSA 84.67

MR 63.3557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.19125

PM7_Total_Energy_ev -2849.21279

PM7_Electronic_Energy_ev -16214.67124

PM7_Dipole_Debye 1.68499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.837

PM7_LUMO_Energy_ev -2.275

PM7_COSMO_Area_square_ang 243.96

PM7_COSMO_Volue_cubic_ang 257.32

PM7_Electron_Affinity_ev 2.275

PM7_Ionization_Energy_ev 9.837

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -6.056

PM7_Electronigativity_ev 6.056

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 4.8499254165564665

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

SMILES c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2nonc2[nH]c1=O

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/h13H

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;s9s10;d8;d9;s13s14;d10;s6;s1;s2;s3;s4;s12;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-2.605,-1.5089,0;;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;-3.4703,-2.0101,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;.868,2.0137,0;

Duplicates CHEMBL104668_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t1.sdf

Formula	C₁₀H₅BrN₄O₂
MW	293.08
InChIKey	FOPJGUAKSYRXGF-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
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	2.29
logP	1.7356
PSA	84.67
MR	63.3557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.19125
PM7_Total_Energy_ev	-2849.21279
PM7_Electronic_Energy_ev	-16214.67124
PM7_Dipole_Debye	1.68499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.837
PM7_LUMO_Energy_ev	-2.275
PM7_COSMO_Area_square_ang	243.96
PM7_COSMO_Volue_cubic_ang	257.32
PM7_Electron_Affinity_ev	2.275
PM7_Ionization_Energy_ev	9.837
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-6.056
PM7_Electronigativity_ev	6.056
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	4.8499254165564665
OPENEYE_Name	6-(4-bromophenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2nonc2[nH]c1=O
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/h13H
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;s9s10;d8;d9;s13s14;d10;s6;s1;s2;s3;s4;s12;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-2.605,-1.5089,0;;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;-3.4703,-2.0101,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;.868,2.0137,0;
Duplicates	CHEMBL104668_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104668_t1.sdf