CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04356 (4669)

Formula C₆H₆N₄O

MW 150.14

InChIKey FFYPRJYSJODFFD-HYFQGNCWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 0.4146

PSA 87.56

MR 41.1188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.56829

PM7_Total_Energy_ev -1857.63673

PM7_Electronic_Energy_ev -9139.06882

PM7_Dipole_Debye 1.59066

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 165.16

PM7_COSMO_Volue_cubic_ang 160.23

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.226818115942029

OPENEYE_Name 2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

SMILES c1c[nH]c2c1nc([nH]c2=O)N

Canonical_SMILES Nc1nc2cc[nH]c2c(=O)[nH]1

InChI 1/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)/f/h10H,7H2

InChI_3D 1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,10,8,7,9,11/F:m/rA:17nCCCCCCNNNNOHHHHHH/rB:d1;s1;d3;s4;;s3d6;s2s4;s5s6;s6;d5;s1;s2;s8;s9;s10;s10;/rC:;.592,.8148,0;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;-3.5591,-.1886,0;-1.8258,2.8263,0;.1545,-.4755,0;1.092,.8148,0;.1545,2.1049,0;-3.1275,1.5671,0;-3.5584,-.6886,0;-3.9925,.0608,0;

Duplicates DB04356

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04356.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04356.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04356.sdf

Formula	C₆H₆N₄O
MW	150.14
InChIKey	FFYPRJYSJODFFD-HYFQGNCWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	0.4146
PSA	87.56
MR	41.1188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.56829
PM7_Total_Energy_ev	-1857.63673
PM7_Electronic_Energy_ev	-9139.06882
PM7_Dipole_Debye	1.59066
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	165.16
PM7_COSMO_Volue_cubic_ang	160.23
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.226818115942029
OPENEYE_Name	2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c[nH]c2c1nc([nH]c2=O)N
Canonical_SMILES	Nc1nc2cc[nH]c2c(=O)[nH]1
InChI	1/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)/f/h10H,7H2
InChI_3D	1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,10,8,7,9,11/F:m/rA:17nCCCCCCNNNNOHHHHHH/rB:d1;s1;d3;s4;;s3d6;s2s4;s5s6;s6;d5;s1;s2;s8;s9;s10;s10;/rC:;.592,.8148,0;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;-3.5591,-.1886,0;-1.8258,2.8263,0;.1545,-.4755,0;1.092,.8148,0;.1545,2.1049,0;-3.1275,1.5671,0;-3.5584,-.6886,0;-3.9925,.0608,0;
Duplicates	DB04356
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04356.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04356.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04356.sdf