CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44605 (13402)

Formula C₅H₃N₅O₂

MW 165.11

InChIKey UBKVUFQGVWHZIR-DBKROKPBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -2.8227

PSA 113.56

MR 43.6221

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.08338

PM7_Total_Energy_ev -2173.06448

PM7_Electronic_Energy_ev -10269.50213

PM7_Dipole_Debye 10.09778

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev -2.898

PM7_COSMO_Area_square_ang 166.68

PM7_COSMO_Volue_cubic_ang 160.86

PM7_Electron_Affinity_ev 2.898

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -6.6995

PM7_Electronigativity_ev 6.6995

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 5.90336712481915

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

SMILES c12=NC(=O)N=c1nc([nH]c2=O)N

Canonical_SMILES O=C1N=c2c(=N1)c(=O)[nH]c(n2)N

InChI 1/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)/f/h10H,6H2

InChI_3D 1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,10,6,8,7,9,11,12/F:m/rA:15nCCCCCNNNNNOOHHH/rB:s1;s1;;;d1s5;d2s5;s2d4;s3s4;s4;d3;d5;s9;s10;s10;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;3.4178,-1.0114,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI44605

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44605.sdf

Formula	C₅H₃N₅O₂
MW	165.11
InChIKey	UBKVUFQGVWHZIR-DBKROKPBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-2.8227
PSA	113.56
MR	43.6221
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.08338
PM7_Total_Energy_ev	-2173.06448
PM7_Electronic_Energy_ev	-10269.50213
PM7_Dipole_Debye	10.09778
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	-2.898
PM7_COSMO_Area_square_ang	166.68
PM7_COSMO_Volue_cubic_ang	160.86
PM7_Electron_Affinity_ev	2.898
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-6.6995
PM7_Electronigativity_ev	6.6995
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	5.90336712481915
OPENEYE_Name	2-amino-1~{H}-purine-6,8-dione
SMILES	c12=NC(=O)N=c1nc([nH]c2=O)N
Canonical_SMILES	O=C1N=c2c(=N1)c(=O)[nH]c(n2)N
InChI	1/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)/f/h10H,6H2
InChI_3D	1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,10,6,8,7,9,11,12/F:m/rA:15nCCCCCNNNNNOOHHH/rB:s1;s1;;;d1s5;d2s5;s2d4;s3s4;s4;d3;d5;s9;s10;s10;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;3.4178,-1.0114,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI44605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44605.sdf