CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18072_s0_p7 (6808)

Formula C₅H₅N₄O₄

MW 185.12

InChIKey LTQYPAVLAYVKTK-IOFHKPSWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP -1.7277

PSA 131.38

MR 52.6226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.86135

PM7_Total_Energy_ev -2599.78015

PM7_Electronic_Energy_ev -13301.54423

PM7_Dipole_Debye 2.26707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.378

PM7_LUMO_Energy_ev -6.806

PM7_COSMO_Area_square_ang 177.28

PM7_COSMO_Volue_cubic_ang 178.02

PM7_Electron_Affinity_ev 6.806

PM7_Ionization_Energy_ev 15.378

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -11.092

PM7_Electronigativity_ev 11.092

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 14.35283061129258

OPENEYE_Name (5~{S})-5-hydroxy-7,9-dihydropurin-3-ium-2,6,8-trione

SMILES C12=[NH+]C(=O)NC(=O)C1(NC(=O)N2)O

Canonical_SMILES O=C1[NH]=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)/p+1/fC5H5N4O4/h6-9H/q+1

InChI_3D 1S/C5H5N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h6,13H,(H2,7,9,12)(H,8,10,11)/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:18cCCCCCN+NNNOOOOHHHHH/rB:;;;s1s2;d1s3;s1s4;s2s3;s4s5;d2;d3;d4;s5;s7;s8;s9;s13;s6;/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;-.0003,-2.5116,0;

Duplicates ChEBI18072_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p7.sdf

Formula	C₅H₅N₄O₄
MW	185.12
InChIKey	LTQYPAVLAYVKTK-IOFHKPSWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	-1.7277
PSA	131.38
MR	52.6226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.86135
PM7_Total_Energy_ev	-2599.78015
PM7_Electronic_Energy_ev	-13301.54423
PM7_Dipole_Debye	2.26707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.378
PM7_LUMO_Energy_ev	-6.806
PM7_COSMO_Area_square_ang	177.28
PM7_COSMO_Volue_cubic_ang	178.02
PM7_Electron_Affinity_ev	6.806
PM7_Ionization_Energy_ev	15.378
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-11.092
PM7_Electronigativity_ev	11.092
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	14.35283061129258
OPENEYE_Name	(5~{S})-5-hydroxy-7,9-dihydropurin-3-ium-2,6,8-trione
SMILES	C12=[NH+]C(=O)NC(=O)C1(NC(=O)N2)O
Canonical_SMILES	O=C1[NH]=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)/p+1/fC5H5N4O4/h6-9H/q+1
InChI_3D	1S/C5H5N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h6,13H,(H2,7,9,12)(H,8,10,11)/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:18cCCCCCN+NNNOOOOHHHHH/rB:;;;s1s2;d1s3;s1s4;s2s3;s4s5;d2;d3;d4;s5;s7;s8;s9;s13;s6;/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;-.0003,-2.5116,0;
Duplicates	ChEBI18072_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18072_s0_p7.sdf