CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108159_t0 (8725)

Formula C₉H₇N₅O₂

MW 217.19

InChIKey DTRKZPJMKRUCNP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.7239

PSA 89.86

MR 54.105

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.80896

PM7_Total_Energy_ev -2716.21829

PM7_Electronic_Energy_ev -15718.67328

PM7_Dipole_Debye 3.73194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -2.637

PM7_COSMO_Area_square_ang 220.02

PM7_COSMO_Volue_cubic_ang 230.43

PM7_Electron_Affinity_ev 2.637

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 6.736

PM7_Global_Hardness_ev 3.368

PM7_Global_Softness_ev 0.29691211401425177

PM7_Chemical_Potential_ev -6.005

PM7_Electronigativity_ev 6.005

PM7_Back_Donation_Energy_ev -0.842

PM7_Electrophilicity_ev 5.353329127078385

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

SMILES c1cc(n(c1)C)c2c(nc3c(n2)non3)O

Canonical_SMILES Oc1nc2nonc2nc1c1cccn1C

InChI 1/C9H7N5O2/c1-14-4-2-3-5(14)6-9(15)11-8-7(10-6)12-16-13-8/h2-4H,1H3,(H,11,13,15)/f/h15H

InChI_3D 1S/C9H7N5O2/c1-14-4-2-3-5(14)6-9(15)11-8-7(10-6)12-16-13-8/h2-4H,1H3,(H,11,13,15)

AuxInfo 1/1/N:9,1,2,3,5,4,6,7,8,10,11,12,13,14,16,15/F:m/rA:23nCCCCCCCCCNNNNNOOHHHHHHH/rB:s1;d1;;d2s4;;s6;s4;;d4s6;s7d8;d6;d7;s3s5s9;s12s13;s8;s1;s2;s3;s9;s9;s9;s16;/rC:-1.956,1.6999,0;-.9761,1.4931,0;-2.4524,.8319,0;;-.8675,.4975,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.9924,-.891,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7844,.0871,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.1607,2.1561,0;-.6054,1.8287,0;-2.9496,.7791,0;-2.4814,-.787,0;-1.5033,-.995,0;-2.0963,-1.3801,0;-.8646,-2.007,0;

Duplicates CHEMBL108159_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t0.sdf

Formula	C₉H₇N₅O₂
MW	217.19
InChIKey	DTRKZPJMKRUCNP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.7239
PSA	89.86
MR	54.105
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.80896
PM7_Total_Energy_ev	-2716.21829
PM7_Electronic_Energy_ev	-15718.67328
PM7_Dipole_Debye	3.73194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-2.637
PM7_COSMO_Area_square_ang	220.02
PM7_COSMO_Volue_cubic_ang	230.43
PM7_Electron_Affinity_ev	2.637
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	6.736
PM7_Global_Hardness_ev	3.368
PM7_Global_Softness_ev	0.29691211401425177
PM7_Chemical_Potential_ev	-6.005
PM7_Electronigativity_ev	6.005
PM7_Back_Donation_Energy_ev	-0.842
PM7_Electrophilicity_ev	5.353329127078385
OPENEYE_Name	6-(1-methylpyrrol-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(n(c1)C)c2c(nc3c(n2)non3)O
Canonical_SMILES	Oc1nc2nonc2nc1c1cccn1C
InChI	1/C9H7N5O2/c1-14-4-2-3-5(14)6-9(15)11-8-7(10-6)12-16-13-8/h2-4H,1H3,(H,11,13,15)/f/h15H
InChI_3D	1S/C9H7N5O2/c1-14-4-2-3-5(14)6-9(15)11-8-7(10-6)12-16-13-8/h2-4H,1H3,(H,11,13,15)
AuxInfo	1/1/N:9,1,2,3,5,4,6,7,8,10,11,12,13,14,16,15/F:m/rA:23nCCCCCCCCCNNNNNOOHHHHHHH/rB:s1;d1;;d2s4;;s6;s4;;d4s6;s7d8;d6;d7;s3s5s9;s12s13;s8;s1;s2;s3;s9;s9;s9;s16;/rC:-1.956,1.6999,0;-.9761,1.4931,0;-2.4524,.8319,0;;-.8675,.4975,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.9924,-.891,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7844,.0871,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.1607,2.1561,0;-.6054,1.8287,0;-2.9496,.7791,0;-2.4814,-.787,0;-1.5033,-.995,0;-2.0963,-1.3801,0;-.8646,-2.007,0;
Duplicates	CHEMBL108159_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t0.sdf