CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02119_t1 (2376)

Formula C₇H₉N₅O₂

MW 195.18

InChIKey LBARDZPDAYELSB-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 1

Unbranched_Chain 2

Chiral_Centers 1

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 -1.75

logP -0.3858

PSA 112.9

MR 56.6365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.79804

PM7_Total_Energy_ev -2501.97762

PM7_Electronic_Energy_ev -13871.3754

PM7_Dipole_Debye 5.68322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.486

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 206.38

PM7_COSMO_Volue_cubic_ang 209.02

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 7.486

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -3.741

PM7_Electronigativity_ev 3.741

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 1.8685021361815755

OPENEYE_Name (6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridine-6-carbaldehyde

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

Canonical_SMILES Nc1nc2NC[C@H](Nc2c(=O)[nH]1)C=O

InChI 1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(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/h2-3,10H,1H2,(H4,8,9,11,12,14)/t3-/m0/s1

AuxInfo 1/1/N:6,7,4,1,2,3,5,12,10,8,9,11,14,13/F:m/rA:23cCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;s4;s4;s1s4;s2d5;s2s6;s3s5;s5;d3;d7;s4;s6;s6;s7;s8;s10;s11;s12;s12;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-.5954,-1.6456,0;.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;-1.5799,-1.8211,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-.2733,-2.028,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates DB02119_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t1.sdf

Formula	C₇H₉N₅O₂
MW	195.18
InChIKey	LBARDZPDAYELSB-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	1
Unbranched_Chain	2
Chiral_Centers	1
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	-1.75
logP	-0.3858
PSA	112.9
MR	56.6365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.79804
PM7_Total_Energy_ev	-2501.97762
PM7_Electronic_Energy_ev	-13871.3754
PM7_Dipole_Debye	5.68322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.486
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	206.38
PM7_COSMO_Volue_cubic_ang	209.02
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	7.486
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-3.741
PM7_Electronigativity_ev	3.741
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	1.8685021361815755
OPENEYE_Name	(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridine-6-carbaldehyde
SMILES	c12c(nc([nH]c1=O)N)NCC(N2)C=O
Canonical_SMILES	Nc1nc2NC[C@H](Nc2c(=O)[nH]1)C=O
InChI	1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(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/h2-3,10H,1H2,(H4,8,9,11,12,14)/t3-/m0/s1
AuxInfo	1/1/N:6,7,4,1,2,3,5,12,10,8,9,11,14,13/F:m/rA:23cCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;s4;s4;s1s4;s2d5;s2s6;s3s5;s5;d3;d7;s4;s6;s6;s7;s8;s10;s11;s12;s12;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-.5954,-1.6456,0;.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;-1.5799,-1.8211,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-.2733,-2.028,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	DB02119_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02119_t1.sdf