CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179632 (95592)

Formula C₅H₅N₅O₂

MW 167.13

InChIKey XFBOJHLYDJZYSP-ZOXKZGCHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP -0.8971

PSA 120.42

MR 41.7395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.61763

PM7_Total_Energy_ev -2202.98822

PM7_Electronic_Energy_ev -10853.67168

PM7_Dipole_Debye 7.8644

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 170.65

PM7_COSMO_Volue_cubic_ang 165.69

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.9501564914029403

OPENEYE_Name 6-amino-7,9-dihydro-1~{H}-purine-2,8-dione

SMILES c12c([nH]c(=O)nc1[nH]c(=O)[nH]2)N

Canonical_SMILES O=c1[nH]c(N)c2c(n1)[nH]c(=O)[nH]2

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/h7-9H,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:1,2,3,5,4,10,7,8,9,6,12,11/F:m/rA:17nCCCCCNNNNNOOHHHHH/rB:d1;s1;;;d3s4;s1s5;s2s4;s3s5;s2;d4;d5;s7;s8;s9;s10;s10;/rC:.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.9803,.2786,0;-1.3017,-.2592,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI179632;ChEBI183641_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179632.sdf

Formula	C₅H₅N₅O₂
MW	167.13
InChIKey	XFBOJHLYDJZYSP-ZOXKZGCHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	-0.8971
PSA	120.42
MR	41.7395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.61763
PM7_Total_Energy_ev	-2202.98822
PM7_Electronic_Energy_ev	-10853.67168
PM7_Dipole_Debye	7.8644
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	170.65
PM7_COSMO_Volue_cubic_ang	165.69
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.9501564914029403
OPENEYE_Name	6-amino-7,9-dihydro-1~{H}-purine-2,8-dione
SMILES	c12c([nH]c(=O)nc1[nH]c(=O)[nH]2)N
Canonical_SMILES	O=c1[nH]c(N)c2c(n1)[nH]c(=O)[nH]2
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/h7-9H,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:1,2,3,5,4,10,7,8,9,6,12,11/F:m/rA:17nCCCCCNNNNNOOHHHHH/rB:d1;s1;;;d3s4;s1s5;s2s4;s3s5;s2;d4;d5;s7;s8;s9;s10;s10;/rC:.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.9803,.2786,0;-1.3017,-.2592,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI179632;ChEBI183641_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179632.sdf