CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104391_t0 (4562)

Formula C₁₀H₅N₅O₄

MW 259.18

InChIKey ONAHIPTXHKPGOO-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 103.00379

PM7_Total_Energy_ev -3399.91332

PM7_Electronic_Energy_ev -19789.54059

PM7_Dipole_Debye 3.18656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.749

PM7_LUMO_Energy_ev -3.049

PM7_COSMO_Area_square_ang 248.42

PM7_COSMO_Volue_cubic_ang 260.53

PM7_Electron_Affinity_ev 3.049

PM7_Ionization_Energy_ev 10.749

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -6.899

PM7_Electronigativity_ev 6.899

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 6.181324805194805

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

SMILES c1cc(cc(c1)[N+](=O)[O-])c2c(nc3c(n2)non3)O

Canonical_SMILES Oc1nc2nonc2nc1c1cccc(c1)[N](=O)O

InChI 1/C10H5N5O4/c16-10-7(11-8-9(12-10)14-19-13-8)5-2-1-3-6(4-5)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)5-2-1-3-6(4-5)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:(17,18)/F:m/E:m/CRV:15.5/rA:24nCCCCCCCCCCNNNNN+O-OOOHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7;d7s8;s9d10;d8;d9;s6;s15;d15;s13s14;s10;s1;s2;s3;s4;s19;/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;-1.7459,3.0066,0;-2.6141,3.5028,0;-.8821,3.5103,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.034,.2374,0;-1.7306,-.5038,0;-3.0417,1.7419,0;-.4392,1.7533,0;-.8646,-2.007,0;

Duplicates CHEMBL104391_t0;CHEMBL104391_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104391_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104391_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104391_t0.sdf

Formula	C₁₀H₅N₅O₄
MW	259.18
InChIKey	ONAHIPTXHKPGOO-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	103.00379
PM7_Total_Energy_ev	-3399.91332
PM7_Electronic_Energy_ev	-19789.54059
PM7_Dipole_Debye	3.18656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.749
PM7_LUMO_Energy_ev	-3.049
PM7_COSMO_Area_square_ang	248.42
PM7_COSMO_Volue_cubic_ang	260.53
PM7_Electron_Affinity_ev	3.049
PM7_Ionization_Energy_ev	10.749
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-6.899
PM7_Electronigativity_ev	6.899
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	6.181324805194805
OPENEYE_Name	6-(3-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2c(nc3c(n2)non3)O
Canonical_SMILES	Oc1nc2nonc2nc1c1cccc(c1)[N](=O)O
InChI	1/C10H5N5O4/c16-10-7(11-8-9(12-10)14-19-13-8)5-2-1-3-6(4-5)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)5-2-1-3-6(4-5)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:(17,18)/F:m/E:m/CRV:15.5/rA:24nCCCCCCCCCCNNNNN+O-OOOHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7;d7s8;s9d10;d8;d9;s6;s15;d15;s13s14;s10;s1;s2;s3;s4;s19;/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;-1.7459,3.0066,0;-2.6141,3.5028,0;-.8821,3.5103,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.034,.2374,0;-1.7306,-.5038,0;-3.0417,1.7419,0;-.4392,1.7533,0;-.8646,-2.007,0;
Duplicates	CHEMBL104391_t0;CHEMBL104391_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104391_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104391_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104391_t0.sdf