CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02278_t1 (2543)

Formula C₈H₁₁N₅O₂

MW 209.21

InChIKey JMLQSLXEUWNWFI-NZRYZENFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

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 -1.29

logP 0.3519

PSA 112.9

MR 61.4815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.79557

PM7_Total_Energy_ev -2653.34734

PM7_Electronic_Energy_ev -15891.01333

PM7_Dipole_Debye 7.95052

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.04

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 218.94

PM7_COSMO_Volue_cubic_ang 230.73

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.04

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.196

PM7_Electronigativity_ev 4.196

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 2.2901165452653487

OPENEYE_Name 2-amino-7,7-dimethyl-5,8-dihydro-3~{H}-pteridine-4,6-dione

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

Canonical_SMILES O=C1Nc2c(NC1(C)C)nc([nH]c2=O)N

InChI 1/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)/f/h10,12-13H,9H2

InChI_3D 1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,13,10,11,9,12,14,15/E:(1,2)/F:m/E:m/rA:26nCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:d1;s1;;;s4;s6;s6;s3s5;s1s4;s2d5;s2s6;s5;d3;d4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s13;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-1.7228,.6985,0;-.3456,1.9441,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.8653,-.5012,0;-1.6351,.2063,0;-2.2151,.6107,0;-1.8106,1.1907,0;-.8148,1.7712,0;.1235,2.1169,0;-.5185,2.4132,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates DB02278_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02278_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02278_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02278_t1.sdf

Formula	C₈H₁₁N₅O₂
MW	209.21
InChIKey	JMLQSLXEUWNWFI-NZRYZENFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
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	-1.29
logP	0.3519
PSA	112.9
MR	61.4815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.79557
PM7_Total_Energy_ev	-2653.34734
PM7_Electronic_Energy_ev	-15891.01333
PM7_Dipole_Debye	7.95052
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.04
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	218.94
PM7_COSMO_Volue_cubic_ang	230.73
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.04
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.196
PM7_Electronigativity_ev	4.196
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	2.2901165452653487
OPENEYE_Name	2-amino-7,7-dimethyl-5,8-dihydro-3~{H}-pteridine-4,6-dione
SMILES	c12c(nc([nH]c1=O)N)NC(C(=O)N2)(C)C
Canonical_SMILES	O=C1Nc2c(NC1(C)C)nc([nH]c2=O)N
InChI	1/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)/f/h10,12-13H,9H2
InChI_3D	1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,13,10,11,9,12,14,15/E:(1,2)/F:m/E:m/rA:26nCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:d1;s1;;;s4;s6;s6;s3s5;s1s4;s2d5;s2s6;s5;d3;d4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s13;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-1.7228,.6985,0;-.3456,1.9441,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.8653,-.5012,0;-1.6351,.2063,0;-2.2151,.6107,0;-1.8106,1.1907,0;-.8148,1.7712,0;.1235,2.1169,0;-.5185,2.4132,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	DB02278_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02278_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02278_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02278_t1.sdf