CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16713_t0 (5837)

Formula C₆H₅N₅O₂

MW 179.14

InChIKey GLKCOBIIZKYKFN-BTGWMHDDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP -0.0056

PSA 118.04

MR 43.5784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.56904

PM7_Total_Energy_ev -2324.41571

PM7_Electronic_Energy_ev -11788.45814

PM7_Dipole_Debye 1.70742

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -1.663

PM7_COSMO_Area_square_ang 182.76

PM7_COSMO_Volue_cubic_ang 178.45

PM7_Electron_Affinity_ev 1.663

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -5.6905

PM7_Electronigativity_ev 5.6905

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 4.020085692116698

OPENEYE_Name 2-aminopteridine-4,7-diol

SMILES c1c(nc2c(n1)c(nc(n2)N)O)O

Canonical_SMILES Oc1cnc2c(n1)nc(nc2O)N

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/h12-13H,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:;s2;d1;s2;;s1d2;d3s4;s3d6;d5s6;s6;s4;s5;s1;s11;s11;s12;s13;/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;4.3393,2.0081,0;4.7725,1.2583,0;-1.2998,1.2519,0;3.0367,-1.749,0;

Duplicates ChEBI16713_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t0.sdf

Formula	C₆H₅N₅O₂
MW	179.14
InChIKey	GLKCOBIIZKYKFN-BTGWMHDDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	-0.0056
PSA	118.04
MR	43.5784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.56904
PM7_Total_Energy_ev	-2324.41571
PM7_Electronic_Energy_ev	-11788.45814
PM7_Dipole_Debye	1.70742
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-1.663
PM7_COSMO_Area_square_ang	182.76
PM7_COSMO_Volue_cubic_ang	178.45
PM7_Electron_Affinity_ev	1.663
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-5.6905
PM7_Electronigativity_ev	5.6905
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	4.020085692116698
OPENEYE_Name	2-aminopteridine-4,7-diol
SMILES	c1c(nc2c(n1)c(nc(n2)N)O)O
Canonical_SMILES	Oc1cnc2c(n1)nc(nc2O)N
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/h12-13H,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:;s2;d1;s2;;s1d2;d3s4;s3d6;d5s6;s6;s4;s5;s1;s11;s11;s12;s13;/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;4.3393,2.0081,0;4.7725,1.2583,0;-1.2998,1.2519,0;3.0367,-1.749,0;
Duplicates	ChEBI16713_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16713_t0.sdf