CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02119_t0 (2375)

Formula C₇H₉N₅O₂

MW 195.18

InChIKey CQQNNQTXUGLUEV-AAQHSVFUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -1.0028

PSA 116.39

MR 57.8926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.5862

PM7_Total_Energy_ev -2502.31483

PM7_Electronic_Energy_ev -13880.16241

PM7_Dipole_Debye 8.33554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 205.79

PM7_COSMO_Volue_cubic_ang 206.91

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.6136254599670092

OPENEYE_Name 2-amino-6-(hydroxymethyl)-7,8-dihydro-3~{H}-pteridin-4-one

SMILES c12c(nc([nH]c1=O)N)NCC(=N2)CO

Canonical_SMILES Nc1nc2NCC(=Nc2c(=O)[nH]1)CO

InChI 1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)/f/h9,12H,8H2

InChI_3D 1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)

AuxInfo 1/1/N:6,7,4,1,2,3,5,12,10,8,9,11,14,13/F:m/rA:23nCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;s4;s4;s1d4;s2d5;s2s6;s3s5;s5;d3;s7;s6;s6;s7;s7;s10;s11;s12;s12;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-.8653,-.5012,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.7306,-1.0025,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.7299,-1.5025,0;

Duplicates DB02119_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t0.sdf

Formula	C₇H₉N₅O₂
MW	195.18
InChIKey	CQQNNQTXUGLUEV-AAQHSVFUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-1.0028
PSA	116.39
MR	57.8926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.5862
PM7_Total_Energy_ev	-2502.31483
PM7_Electronic_Energy_ev	-13880.16241
PM7_Dipole_Debye	8.33554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	205.79
PM7_COSMO_Volue_cubic_ang	206.91
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.6136254599670092
OPENEYE_Name	2-amino-6-(hydroxymethyl)-7,8-dihydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(=N2)CO
Canonical_SMILES	Nc1nc2NCC(=Nc2c(=O)[nH]1)CO
InChI	1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)/f/h9,12H,8H2
InChI_3D	1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
AuxInfo	1/1/N:6,7,4,1,2,3,5,12,10,8,9,11,14,13/F:m/rA:23nCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;s4;s4;s1d4;s2d5;s2s6;s3s5;s5;d3;s7;s6;s6;s7;s7;s10;s11;s12;s12;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-.8653,-.5012,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.7306,-1.0025,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.7299,-1.5025,0;
Duplicates	DB02119_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t0.sdf