CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108159_t1 (8726)

Formula C₉H₇N₅O₂

MW 217.19

InChIKey DTRKZPJMKRUCNP-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 0.3116

PSA 89.6

MR 54.9077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.02409

PM7_Total_Energy_ev -2716.95113

PM7_Electronic_Energy_ev -15701.69356

PM7_Dipole_Debye 1.90978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -2.011

PM7_COSMO_Area_square_ang 219.8

PM7_COSMO_Volue_cubic_ang 230.59

PM7_Electron_Affinity_ev 2.011

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -5.6795

PM7_Electronigativity_ev 5.6795

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 4.39644544773068

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

SMILES c1cc(n(c1)C)c2c(=O)[nH]c3c(n2)non3

Canonical_SMILES Cn1cccc1c1nc2nonc2[nH]c1=O

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/h11H

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;s7s8;d6;d7;s3s5s9;s12s13;d8;s1;s2;s3;s9;s9;s9;s11;/rC:-1.9487,-1.7083,0;-.9696,-1.4973,0;-2.4488,-.8424,0;;-.8653,-.5012,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-1.9962,.8824,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.784,-.0948,0;3.2858,.5022,0;-.8675,1.5033,0;-2.1513,-2.1654,0;-.5975,-1.8313,0;-2.9462,-.7918,0;-2.4848,.7763,0;-1.5076,.9885,0;-2.1023,1.371,0;.868,2.0137,0;

Duplicates CHEMBL108159_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t1.sdf

Formula	C₉H₇N₅O₂
MW	217.19
InChIKey	DTRKZPJMKRUCNP-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	0.3116
PSA	89.6
MR	54.9077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.02409
PM7_Total_Energy_ev	-2716.95113
PM7_Electronic_Energy_ev	-15701.69356
PM7_Dipole_Debye	1.90978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-2.011
PM7_COSMO_Area_square_ang	219.8
PM7_COSMO_Volue_cubic_ang	230.59
PM7_Electron_Affinity_ev	2.011
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-5.6795
PM7_Electronigativity_ev	5.6795
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	4.39644544773068
OPENEYE_Name	6-(1-methylpyrrol-2-yl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(n(c1)C)c2c(=O)[nH]c3c(n2)non3
Canonical_SMILES	Cn1cccc1c1nc2nonc2[nH]c1=O
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/h11H
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;s7s8;d6;d7;s3s5s9;s12s13;d8;s1;s2;s3;s9;s9;s9;s11;/rC:-1.9487,-1.7083,0;-.9696,-1.4973,0;-2.4488,-.8424,0;;-.8653,-.5012,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-1.9962,.8824,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.784,-.0948,0;3.2858,.5022,0;-.8675,1.5033,0;-2.1513,-2.1654,0;-.5975,-1.8313,0;-2.9462,-.7918,0;-2.4848,.7763,0;-1.5076,.9885,0;-2.1023,1.371,0;.868,2.0137,0;
Duplicates	CHEMBL108159_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108159_t1.sdf