CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104587_t1 (4768)

Formula C₁₀H₅BrN₄O₂

MW 293.08

InChIKey UZJGKNZFVUBJMQ-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 93.4616

PM7_Total_Energy_ev -2849.19456

PM7_Electronic_Energy_ev -16296.67343

PM7_Dipole_Debye 0.98565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -2.262

PM7_COSMO_Area_square_ang 244.01

PM7_COSMO_Volue_cubic_ang 257.85

PM7_Electron_Affinity_ev 2.262

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -6.032

PM7_Electronigativity_ev 6.032

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 4.8256

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

SMILES c1cc(cc(c1)Br)c2c(=O)[nH]c3c(n2)non3

Canonical_SMILES Brc1cccc(c1)c1nc2nonc2[nH]c1=O

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/h13H

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;s9s10;d8;d9;s13s14;d10;s6;s1;s2;s3;s4;s12;/rC:-1.7285,-2.0062,0;-.8654,-1.5012,0;-2.6005,-1.5061,0;-1.7373,-.0011,0;-.8653,-.5012,0;-2.6093,-.501,0;;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;-3.4767,-.0035,0;-1.7264,-2.5062,0;-.4316,-1.75,0;-3.032,-1.7586,0;-1.7372,.4989,0;.868,2.0137,0;

Duplicates CHEMBL104587_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t1.sdf

Formula	C₁₀H₅BrN₄O₂
MW	293.08
InChIKey	UZJGKNZFVUBJMQ-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	93.4616
PM7_Total_Energy_ev	-2849.19456
PM7_Electronic_Energy_ev	-16296.67343
PM7_Dipole_Debye	0.98565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-2.262
PM7_COSMO_Area_square_ang	244.01
PM7_COSMO_Volue_cubic_ang	257.85
PM7_Electron_Affinity_ev	2.262
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-6.032
PM7_Electronigativity_ev	6.032
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	4.8256
OPENEYE_Name	6-(3-bromophenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(cc(c1)Br)c2c(=O)[nH]c3c(n2)non3
Canonical_SMILES	Brc1cccc(c1)c1nc2nonc2[nH]c1=O
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/h13H
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;s9s10;d8;d9;s13s14;d10;s6;s1;s2;s3;s4;s12;/rC:-1.7285,-2.0062,0;-.8654,-1.5012,0;-2.6005,-1.5061,0;-1.7373,-.0011,0;-.8653,-.5012,0;-2.6093,-.501,0;;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;-3.4767,-.0035,0;-1.7264,-2.5062,0;-.4316,-1.75,0;-3.032,-1.7586,0;-1.7372,.4989,0;.868,2.0137,0;
Duplicates	CHEMBL104587_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104587_t1.sdf