CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192684_t1 (2535105)

Formula C₁₁H₉N₅O₃

MW 259.22

InChIKey UGRPFQBYAKWRAF-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.1313

PSA 105.93

MR 66.2554

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.34022

PM7_Total_Energy_ev -3285.07977

PM7_Electronic_Energy_ev -19898.35279

PM7_Dipole_Debye 2.41638

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -1.798

PM7_COSMO_Area_square_ang 264.84

PM7_COSMO_Volue_cubic_ang 277.84

PM7_Electron_Affinity_ev 1.798

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 3.985705299941759

OPENEYE_Name 5-(4-methoxyanilino)-7~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one

SMILES c1cc(ccc1Nc2c(=O)[nH]c3c(n2)non3)OC

Canonical_SMILES COc1ccc(cc1)Nc1nc2nonc2[nH]c1=O

InChI 1/C11H9N5O3/c1-18-7-4-2-6(3-5-7)12-10-11(17)14-9-8(13-10)15-19-16-9/h2-5H,1H3,(H,12,13,15)(H,14,16,17)/f/h12,14H

InChI_3D 1S/C11H9N5O3/c1-18-7-4-2-6(3-5-7)12-10-11(17)14-9-8(13-10)15-19-16-9/h2-5H,1H3,(H,12,13,15)(H,14,16,17)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,16,12,13,14,15,18,19,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCNNNNNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;;s7d9;s8s10;d7;d8;s5s9;s14s15;d10;s6s11;s1;s2;s3;s4;s11;s11;s11;s13;s16;/rC:-1.7307,-1.9999,0;.0043,-1.9975,0;-1.7293,-3.0051,0;.0057,-3.0027,0;-.8639,-1.5012,0;-.8611,-3.5116,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;-1.725,-5.0128,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8653,-.5012,0;3.2858,.5022,0;-.8675,1.5033,0;-.8597,-4.5116,0;-2.1637,-1.7499,0;.4366,-1.7463,0;-2.1627,-3.2545,0;.4398,-3.2508,0;-1.9756,-4.5802,0;-1.4744,-5.4455,0;-2.1577,-5.2634,0;.868,2.0137,0;-1.2987,-.2518,0;

Duplicates CHEMBL5192684_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t1.sdf

Formula	C₁₁H₉N₅O₃
MW	259.22
InChIKey	UGRPFQBYAKWRAF-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.1313
PSA	105.93
MR	66.2554
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.34022
PM7_Total_Energy_ev	-3285.07977
PM7_Electronic_Energy_ev	-19898.35279
PM7_Dipole_Debye	2.41638
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-1.798
PM7_COSMO_Area_square_ang	264.84
PM7_COSMO_Volue_cubic_ang	277.84
PM7_Electron_Affinity_ev	1.798
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	3.985705299941759
OPENEYE_Name	5-(4-methoxyanilino)-7~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILES	c1cc(ccc1Nc2c(=O)[nH]c3c(n2)non3)OC
Canonical_SMILES	COc1ccc(cc1)Nc1nc2nonc2[nH]c1=O
InChI	1/C11H9N5O3/c1-18-7-4-2-6(3-5-7)12-10-11(17)14-9-8(13-10)15-19-16-9/h2-5H,1H3,(H,12,13,15)(H,14,16,17)/f/h12,14H
InChI_3D	1S/C11H9N5O3/c1-18-7-4-2-6(3-5-7)12-10-11(17)14-9-8(13-10)15-19-16-9/h2-5H,1H3,(H,12,13,15)(H,14,16,17)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,16,12,13,14,15,18,19,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCNNNNNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;;s7d9;s8s10;d7;d8;s5s9;s14s15;d10;s6s11;s1;s2;s3;s4;s11;s11;s11;s13;s16;/rC:-1.7307,-1.9999,0;.0043,-1.9975,0;-1.7293,-3.0051,0;.0057,-3.0027,0;-.8639,-1.5012,0;-.8611,-3.5116,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;-1.725,-5.0128,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8653,-.5012,0;3.2858,.5022,0;-.8675,1.5033,0;-.8597,-4.5116,0;-2.1637,-1.7499,0;.4366,-1.7463,0;-2.1627,-3.2545,0;.4398,-3.2508,0;-1.9756,-4.5802,0;-1.4744,-5.4455,0;-2.1577,-5.2634,0;.868,2.0137,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5192684_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t1.sdf