CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17775 (6624)

Formula C₅H₄N₄O₃

MW 168.11

InChIKey LEHOTFFKMJEONL-FTDCRCCWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -1.7672

PSA 114.37

MR 40.1608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.79074

PM7_Total_Energy_ev -2299.25886

PM7_Electronic_Energy_ev -10951.15301

PM7_Dipole_Debye 2.88382

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 167.48

PM7_COSMO_Volue_cubic_ang 162.06

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.971514807121662

OPENEYE_Name 7,9-dihydro-3~{H}-purine-2,6,8-trione

SMILES c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O

Canonical_SMILES O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O

InChI 1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-9H

InChI_3D 1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:16nCCCCCNNNNOOOHHHH/rB:d1;s1;;;s1s4;s2s4;s2s5;s3s5;d3;d4;d5;s6;s7;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;1.9803,.2786,0;1.9803,-2.3018,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates ChEBI17775;ChEBI46811_t1;ChEBI46814_t1;ChEBI46817_t1;ChEBI46820_t1;ChEBI46821_t1;ChEBI46822_t1;ChEBI46823_t1;ChEBI46824_t1;ChEBI46825_t1;ChEBI62585_t1;ChEBI62589_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17775.sdf

Formula	C₅H₄N₄O₃
MW	168.11
InChIKey	LEHOTFFKMJEONL-FTDCRCCWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-1.7672
PSA	114.37
MR	40.1608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.79074
PM7_Total_Energy_ev	-2299.25886
PM7_Electronic_Energy_ev	-10951.15301
PM7_Dipole_Debye	2.88382
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	167.48
PM7_COSMO_Volue_cubic_ang	162.06
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.971514807121662
OPENEYE_Name	7,9-dihydro-3~{H}-purine-2,6,8-trione
SMILES	c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
Canonical_SMILES	O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O
InChI	1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-9H
InChI_3D	1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:16nCCCCCNNNNOOOHHHH/rB:d1;s1;;;s1s4;s2s4;s2s5;s3s5;d3;d4;d5;s6;s7;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;1.9803,.2786,0;1.9803,-2.3018,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	ChEBI17775;ChEBI46811_t1;ChEBI46814_t1;ChEBI46817_t1;ChEBI46820_t1;ChEBI46821_t1;ChEBI46822_t1;ChEBI46823_t1;ChEBI46824_t1;ChEBI46825_t1;ChEBI62585_t1;ChEBI62589_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17775.sdf