CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18072_s0_p0 (6807)

Formula C₅H₄N₄O₄

MW 184.11

InChIKey LTQYPAVLAYVKTK-XRCGAZDNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP -1.9419

PSA 119.89

MR 51.6599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.72236

PM7_Total_Energy_ev -2593.62851

PM7_Electronic_Energy_ev -13006.52766

PM7_Dipole_Debye 2.70825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.26

PM7_LUMO_Energy_ev -1.993

PM7_COSMO_Area_square_ang 173.69

PM7_COSMO_Volue_cubic_ang 173.89

PM7_Electron_Affinity_ev 1.993

PM7_Ionization_Energy_ev 11.26

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -6.6265

PM7_Electronigativity_ev 6.6265

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 4.738372963202763

OPENEYE_Name (5~{S})-5-hydroxy-7,9-dihydropurine-2,6,8-trione

SMILES C12=NC(=O)NC(=O)C1(NC(=O)N2)O

Canonical_SMILES O=C1N=C2NC(=O)N[C@]2(C(=O)N1)O

InChI 1/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/f/h7-9H

InChI_3D 1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:17cCCCCCNNNNOOOOHHHH/rB:;;;s1s2;d1s3;s1s4;s2s3;s4s5;d2;d3;d4;s5;s7;s8;s9;s13;/rC:.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.0562,1.232,0;1.9803,-2.3018,0;-1.3017,-.2592,0;1.9803,.2786,0;.6525,1.5271,0;

Duplicates ChEBI18072_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p0.sdf

Formula	C₅H₄N₄O₄
MW	184.11
InChIKey	LTQYPAVLAYVKTK-XRCGAZDNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	-1.9419
PSA	119.89
MR	51.6599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.72236
PM7_Total_Energy_ev	-2593.62851
PM7_Electronic_Energy_ev	-13006.52766
PM7_Dipole_Debye	2.70825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.26
PM7_LUMO_Energy_ev	-1.993
PM7_COSMO_Area_square_ang	173.69
PM7_COSMO_Volue_cubic_ang	173.89
PM7_Electron_Affinity_ev	1.993
PM7_Ionization_Energy_ev	11.26
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-6.6265
PM7_Electronigativity_ev	6.6265
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	4.738372963202763
OPENEYE_Name	(5~{S})-5-hydroxy-7,9-dihydropurine-2,6,8-trione
SMILES	C12=NC(=O)NC(=O)C1(NC(=O)N2)O
Canonical_SMILES	O=C1N=C2NC(=O)N[C@]2(C(=O)N1)O
InChI	1/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/f/h7-9H
InChI_3D	1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:17cCCCCCNNNNOOOOHHHH/rB:;;;s1s2;d1s3;s1s4;s2s3;s4s5;d2;d3;d4;s5;s7;s8;s9;s13;/rC:.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.0562,1.232,0;1.9803,-2.3018,0;-1.3017,-.2592,0;1.9803,.2786,0;.6525,1.5271,0;
Duplicates	ChEBI18072_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p0.sdf