CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183641_t0 (98439)

Formula C₅H₅N₅O₂

MW 167.13

InChIKey XFBOJHLYDJZYSP-AFGJJLBENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP -0.0725

PSA 120.94

MR 40.1341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.29472

PM7_Total_Energy_ev -2202.10445

PM7_Electronic_Energy_ev -10783.09308

PM7_Dipole_Debye 3.57198

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 171.43

PM7_COSMO_Volue_cubic_ang 165.44

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.6908002623906704

OPENEYE_Name 6-amino-9~{H}-purine-2,8-diol

SMILES c12c(nc(nc1N)O)[nH]c(n2)O

Canonical_SMILES Oc1nc(N)c2c(n1)[nH]c(n2)O

InChI 1/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)/f/h9,11-12H,6H2

InChI_3D 1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)

AuxInfo 1/1/N:1,3,2,5,4,10,6,8,9,7,12,11/F:m/rA:17nCCCCCNNNNNOOHHHHH/rB:d1;s1;;;s1d5;s2d4;d3s4;s2s5;s3;s4;s5;s9;s10;s10;s11;s12;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;3.6678,-.5784,0;

Duplicates ChEBI183641_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183641_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183641_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183641_t0.sdf

Formula	C₅H₅N₅O₂
MW	167.13
InChIKey	XFBOJHLYDJZYSP-AFGJJLBENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	-0.0725
PSA	120.94
MR	40.1341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.29472
PM7_Total_Energy_ev	-2202.10445
PM7_Electronic_Energy_ev	-10783.09308
PM7_Dipole_Debye	3.57198
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	171.43
PM7_COSMO_Volue_cubic_ang	165.44
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.6908002623906704
OPENEYE_Name	6-amino-9~{H}-purine-2,8-diol
SMILES	c12c(nc(nc1N)O)[nH]c(n2)O
Canonical_SMILES	Oc1nc(N)c2c(n1)[nH]c(n2)O
InChI	1/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)/f/h9,11-12H,6H2
InChI_3D	1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)
AuxInfo	1/1/N:1,3,2,5,4,10,6,8,9,7,12,11/F:m/rA:17nCCCCCNNNNNOOHHHHH/rB:d1;s1;;;s1d5;s2d4;d3s4;s2s5;s3;s4;s5;s9;s10;s10;s11;s12;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;3.6678,-.5784,0;
Duplicates	ChEBI183641_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183641_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183641_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183641_t0.sdf