CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46823_t0 (13703)

Formula C₅H₄N₄O₃

MW 168.11

InChIKey LEHOTFFKMJEONL-PCACPFFTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP -0.5303

PSA 115.15

MR 37.7527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.07369

PM7_Total_Energy_ev -2296.27984

PM7_Electronic_Energy_ev -10918.41709

PM7_Dipole_Debye 8.20402

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 167.65

PM7_COSMO_Volue_cubic_ang 161.52

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -5.4195

PM7_Electronigativity_ev 5.4195

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 3.634572484840985

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

SMILES c-12c([nH]c(nc1nc(n2)O)O)O

Canonical_SMILES Oc1[nH]c(O)c2c(n1)nc(n2)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/h9-12H

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:1,3,2,4,5,6,7,8,9,10,11,12/F:m/rA:16nCCCCCNNNNOOOHHHH/rB:d1;s1;;;s1d4;d3s4;s3d5;s2s5;s2;s4;s5;s9;s10;s11;s12;/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;-1.3017,-.2592,0;-.433,1.25,0;3.6678,-.5784,0;-1.7326,-2.5149,0;

Duplicates ChEBI46823_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46823_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46823_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46823_t0.sdf

Formula	C₅H₄N₄O₃
MW	168.11
InChIKey	LEHOTFFKMJEONL-PCACPFFTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	-0.5303
PSA	115.15
MR	37.7527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.07369
PM7_Total_Energy_ev	-2296.27984
PM7_Electronic_Energy_ev	-10918.41709
PM7_Dipole_Debye	8.20402
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	167.65
PM7_COSMO_Volue_cubic_ang	161.52
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-5.4195
PM7_Electronigativity_ev	5.4195
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	3.634572484840985
OPENEYE_Name	1~{H}-purine-2,6,8-triol
SMILES	c-12c([nH]c(nc1nc(n2)O)O)O
Canonical_SMILES	Oc1[nH]c(O)c2c(n1)nc(n2)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/h9-12H
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:1,3,2,4,5,6,7,8,9,10,11,12/F:m/rA:16nCCCCCNNNNOOOHHHH/rB:d1;s1;;;s1d4;d3s4;s3d5;s2s5;s2;s4;s5;s9;s10;s11;s12;/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;-1.3017,-.2592,0;-.433,1.25,0;3.6678,-.5784,0;-1.7326,-2.5149,0;
Duplicates	ChEBI46823_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46823_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46823_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46823_t0.sdf