CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104124_t0 (4264)

Formula C₁₀H₅N₅O₄

MW 259.18

InChIKey WEUPQFSBQOOKKN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 1.7082

PSA 134.59

MR 62.0945

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.59291

PM7_Total_Energy_ev -3399.89419

PM7_Electronic_Energy_ev -19569.35385

PM7_Dipole_Debye 2.81752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -3.145

PM7_COSMO_Area_square_ang 248.23

PM7_COSMO_Volue_cubic_ang 260.8

PM7_Electron_Affinity_ev 3.145

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -6.971

PM7_Electronigativity_ev 6.971

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 6.350606508102457

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

SMILES c1cc(ccc1c2c(nc3c(n2)non3)O)[N+](=O)[O-]

Canonical_SMILES Oc1nc2nonc2nc1c1ccc(cc1)[N](=O)O

InChI 1/C10H5N5O4/c16-10-7(11-8-9(12-10)14-19-13-8)5-1-3-6(4-2-5)15(17)18/h1-4H,(H,12,14,16)/f/h16H

InChI_3D 1S/C10H6N5O4/c16-10-7(11-8-9(12-10)14-19-13-8)5-1-3-6(4-2-5)15(17)18/h1-4H,(H,17,18)(H,12,14,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,17,18/E:(1,2)(3,4)(17,18)/F:m/E:m/CRV:15.5/rA:24nCCCCCCCCCCNNNNN+O-OOOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;d7s8;s9d10;d8;d9;s6;s15;d15;s13s14;s10;s1;s2;s3;s4;s19;/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;-3.4789,1.9951,0;-4.3435,1.4926,0;-3.4818,2.9951,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-.8646,-2.007,0;

Duplicates CHEMBL104124_t0;CHEMBL104124_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104124_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104124_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104124_t0.sdf

Formula	C₁₀H₅N₅O₄
MW	259.18
InChIKey	WEUPQFSBQOOKKN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	1.7082
PSA	134.59
MR	62.0945
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.59291
PM7_Total_Energy_ev	-3399.89419
PM7_Electronic_Energy_ev	-19569.35385
PM7_Dipole_Debye	2.81752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-3.145
PM7_COSMO_Area_square_ang	248.23
PM7_COSMO_Volue_cubic_ang	260.8
PM7_Electron_Affinity_ev	3.145
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-6.971
PM7_Electronigativity_ev	6.971
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	6.350606508102457
OPENEYE_Name	6-(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(ccc1c2c(nc3c(n2)non3)O)[N+](=O)[O-]
Canonical_SMILES	Oc1nc2nonc2nc1c1ccc(cc1)[N](=O)O
InChI	1/C10H5N5O4/c16-10-7(11-8-9(12-10)14-19-13-8)5-1-3-6(4-2-5)15(17)18/h1-4H,(H,12,14,16)/f/h16H
InChI_3D	1S/C10H6N5O4/c16-10-7(11-8-9(12-10)14-19-13-8)5-1-3-6(4-2-5)15(17)18/h1-4H,(H,17,18)(H,12,14,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,17,18/E:(1,2)(3,4)(17,18)/F:m/E:m/CRV:15.5/rA:24nCCCCCCCCCCNNNNN+O-OOOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;d7s8;s9d10;d8;d9;s6;s15;d15;s13s14;s10;s1;s2;s3;s4;s19;/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;-3.4789,1.9951,0;-4.3435,1.4926,0;-3.4818,2.9951,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-.8646,-2.007,0;
Duplicates	CHEMBL104124_t0;CHEMBL104124_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104124_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104124_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104124_t0.sdf