CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16713_t1 (5838)

Formula C₆H₅N₅O₂

MW 179.14

InChIKey GLKCOBIIZKYKFN-BZZNGZMBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP -0.8302

PSA 117.52

MR 45.1838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.00676

PM7_Total_Energy_ev -2325.74137

PM7_Electronic_Energy_ev -11817.82797

PM7_Dipole_Debye 8.70552

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 182.13

PM7_COSMO_Volue_cubic_ang 179.9

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.4224531005888714

OPENEYE_Name 2-amino-3,8-dihydropteridine-4,7-dione

SMILES c1c(=O)[nH]c2c(n1)c(=O)[nH]c(n2)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)[nH]c(=O)cn2

InChI 1/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)/f/h9,11H,7H2

InChI_3D 1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)

AuxInfo 1/1/N:1,4,2,3,5,6,11,7,8,9,10,12,13/F:m/rA:18nCCCCCCNNNNNOOHHHHH/rB:;d2;s1;s2;;d1s2;s3s4;s3d6;s5s6;s6;d4;d5;s1;s8;s10;s11;s11;/rC:;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-.8675,1.5032,0;2.6037,-1.4989,0;-.4327,-.2506,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI16713_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t1.sdf

Formula	C₆H₅N₅O₂
MW	179.14
InChIKey	GLKCOBIIZKYKFN-BZZNGZMBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	-0.8302
PSA	117.52
MR	45.1838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.00676
PM7_Total_Energy_ev	-2325.74137
PM7_Electronic_Energy_ev	-11817.82797
PM7_Dipole_Debye	8.70552
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	182.13
PM7_COSMO_Volue_cubic_ang	179.9
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.4224531005888714
OPENEYE_Name	2-amino-3,8-dihydropteridine-4,7-dione
SMILES	c1c(=O)[nH]c2c(n1)c(=O)[nH]c(n2)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)[nH]c(=O)cn2
InChI	1/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)/f/h9,11H,7H2
InChI_3D	1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
AuxInfo	1/1/N:1,4,2,3,5,6,11,7,8,9,10,12,13/F:m/rA:18nCCCCCCNNNNNOOHHHHH/rB:;d2;s1;s2;;d1s2;s3s4;s3d6;s5s6;s6;d4;d5;s1;s8;s10;s11;s11;/rC:;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-.8675,1.5032,0;2.6037,-1.4989,0;-.4327,-.2506,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI16713_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t1.sdf