CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178010 (94208)

Formula C₆H₅N₅O₃

MW 195.14

InChIKey SFLOGVVDXPCWGR-ZLJKTXQANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP -1.5369

PSA 137.49

MR 48.0095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.49171

PM7_Total_Energy_ev -2621.55515

PM7_Electronic_Energy_ev -13635.83559

PM7_Dipole_Debye 10.39985

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 191.35

PM7_COSMO_Volue_cubic_ang 190.64

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.1362570612402108

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

SMILES c12c(nc([nH]c1=O)N)[nH]c(=O)c(=O)[nH]2

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)[nH]c(=O)c(=O)[nH]2

InChI 1/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)/f/h8-9,11H,7H2

InChI_3D 1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)

AuxInfo 1/1/N:1,2,3,4,5,6,11,8,9,7,10,12,13,14/F:m/rA:19nCCCCCCNNNNNOOOHHHHH/rB:d1;s1;;s4;;s2d6;s1s4;s2s5;s3s6;s6;d3;d4;d5;s8;s9;s10;s11;s11;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;0,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8675,1.5032,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI178010;ChEBI178109_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178010.sdf

Formula	C₆H₅N₅O₃
MW	195.14
InChIKey	SFLOGVVDXPCWGR-ZLJKTXQANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	-1.5369
PSA	137.49
MR	48.0095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.49171
PM7_Total_Energy_ev	-2621.55515
PM7_Electronic_Energy_ev	-13635.83559
PM7_Dipole_Debye	10.39985
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	191.35
PM7_COSMO_Volue_cubic_ang	190.64
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.1362570612402108
OPENEYE_Name	2-amino-5,8-dihydro-3~{H}-pteridine-4,6,7-trione
SMILES	c12c(nc([nH]c1=O)N)[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)[nH]c(=O)c(=O)[nH]2
InChI	1/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)/f/h8-9,11H,7H2
InChI_3D	1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)
AuxInfo	1/1/N:1,2,3,4,5,6,11,8,9,7,10,12,13,14/F:m/rA:19nCCCCCCNNNNNOOOHHHHH/rB:d1;s1;;s4;;s2d6;s1s4;s2s5;s3s6;s6;d3;d4;d5;s8;s9;s10;s11;s11;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;0,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8675,1.5032,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI178010;ChEBI178109_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178010.sdf