CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178109_t0 (94270)

Formula C₆H₅N₅O₃

MW 195.14

InChIKey SFLOGVVDXPCWGR-VGVBJGGCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -0.3

PSA 138.27

MR 45.6014

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.20398

PM7_Total_Energy_ev -2619.76056

PM7_Electronic_Energy_ev -13609.73351

PM7_Dipole_Debye 2.85636

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -1.804

PM7_COSMO_Area_square_ang 191.41

PM7_COSMO_Volue_cubic_ang 187.99

PM7_Electron_Affinity_ev 1.804

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -5.607

PM7_Electronigativity_ev 5.607

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 4.133374835656061

OPENEYE_Name 2-aminopteridine-4,6,7-triol

SMILES c12c(nc(c(n1)O)O)nc(nc2O)N

Canonical_SMILES Nc1nc(O)c2c(n1)nc(c(n2)O)O

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/h12-14H,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:1,2,3,4,5,6,11,7,8,9,10,12,13,14/F:m/rA:19nCCCCCCNNNNNOOOHHHHH/rB:d1;s1;;s4;;s1d4;s2d5;s2d6;d3s6;s6;s3;s4;s5;s11;s11;s12;s13;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;0,1.0057,0;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;2.6037,-1.4989,0;-.8653,-.5012,0;-.8675,1.5032,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-.8646,-1.0012,0;-1.2998,1.2519,0;

Duplicates ChEBI178109_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178109_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178109_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178109_t0.sdf

Formula	C₆H₅N₅O₃
MW	195.14
InChIKey	SFLOGVVDXPCWGR-VGVBJGGCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-0.3
PSA	138.27
MR	45.6014
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.20398
PM7_Total_Energy_ev	-2619.76056
PM7_Electronic_Energy_ev	-13609.73351
PM7_Dipole_Debye	2.85636
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-1.804
PM7_COSMO_Area_square_ang	191.41
PM7_COSMO_Volue_cubic_ang	187.99
PM7_Electron_Affinity_ev	1.804
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-5.607
PM7_Electronigativity_ev	5.607
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	4.133374835656061
OPENEYE_Name	2-aminopteridine-4,6,7-triol
SMILES	c12c(nc(c(n1)O)O)nc(nc2O)N
Canonical_SMILES	Nc1nc(O)c2c(n1)nc(c(n2)O)O
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/h12-14H,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:1,2,3,4,5,6,11,7,8,9,10,12,13,14/F:m/rA:19nCCCCCCNNNNNOOOHHHHH/rB:d1;s1;;s4;;s1d4;s2d5;s2d6;d3s6;s6;s3;s4;s5;s11;s11;s12;s13;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;0,1.0057,0;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;2.6037,-1.4989,0;-.8653,-.5012,0;-.8675,1.5032,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-.8646,-1.0012,0;-1.2998,1.2519,0;
Duplicates	ChEBI178109_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178109_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178109_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178109_t0.sdf