CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05262 (5382)

Formula C₅H₄N₄O₂

MW 152.11

InChIKey HXNFUBHNUDHIGC-XRCGAZDNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -1.0605

PSA 94.4

MR 37.3351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.43104

PM7_Total_Energy_ev -2003.05354

PM7_Electronic_Energy_ev -9318.90644

PM7_Dipole_Debye 4.3662

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 157.7

PM7_COSMO_Volue_cubic_ang 152.53

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -5.351

PM7_Electronigativity_ev 5.351

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 3.0242079636670893

OPENEYE_Name 1,7-dihydropyrazolo[5,4-d]pyrimidine-4,6-dione

SMILES c1c2c([nH]n1)[nH]c(=O)[nH]c2=O

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)[nH]nc2

InChI 1/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H

InChI_3D 1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11/F:m/rA:15nCCCCCNNNNOOHHHH/rB:s1;d2;s2;;d1;s3s6;s3s5;s4s5;d4;d5;s1;s7;s8;s9;/rC:1.8258,-.1969,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;1.9803,.2786,0;1.9803,-2.3018,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates DB05262

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05262.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05262.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05262.sdf

Formula	C₅H₄N₄O₂
MW	152.11
InChIKey	HXNFUBHNUDHIGC-XRCGAZDNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-1.0605
PSA	94.4
MR	37.3351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.43104
PM7_Total_Energy_ev	-2003.05354
PM7_Electronic_Energy_ev	-9318.90644
PM7_Dipole_Debye	4.3662
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	157.7
PM7_COSMO_Volue_cubic_ang	152.53
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-5.351
PM7_Electronigativity_ev	5.351
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	3.0242079636670893
OPENEYE_Name	1,7-dihydropyrazolo[5,4-d]pyrimidine-4,6-dione
SMILES	c1c2c([nH]n1)[nH]c(=O)[nH]c2=O
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)[nH]nc2
InChI	1/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H
InChI_3D	1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11/F:m/rA:15nCCCCCNNNNOOHHHH/rB:s1;d2;s2;;d1;s3s6;s3s5;s4s5;d4;d5;s1;s7;s8;s9;/rC:1.8258,-.1969,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;1.9803,.2786,0;1.9803,-2.3018,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	DB05262
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05262.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05262.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05262.sdf