CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49051_s0_p0_t0 (14165)

Formula C₅H₄N₄O₃

MW 168.11

InChIKey KLMXEVHMXUCFEP-BZTMKREHNA-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 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP -1.2619

PSA 99.66

MR 50.4601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.81256

PM7_Total_Energy_ev -2298.48822

PM7_Electronic_Energy_ev -11005.96793

PM7_Dipole_Debye 2.33585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.912

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 166.74

PM7_COSMO_Volue_cubic_ang 162.67

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 10.912

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -6.323

PM7_Electronigativity_ev 6.323

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 4.356104706907823

OPENEYE_Name (5~{S})-7,9-dihydro-5~{H}-purine-2,6,8-trione

SMILES C12=NC(=O)NC(=O)C1NC(=O)N2

Canonical_SMILES O=C1N[C@H]2C(=NC(=O)NC2=O)N1

InChI 1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/f/h6-7,9H

InChI_3D 1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/t1-/m0/s1

AuxInfo 1/1/N:5,1,2,4,3,9,7,6,8,10,12,11/F:m/rA:16cCCCCCNNNNOOOHHHH/rB:;;;s1s2;d1s3;s1s4;s2s3;s4s5;d2;d3;d4;s5;s7;s8;s9;/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;.9218,-.0108,0;1.9803,-2.3018,0;-1.3017,-.2592,0;1.9803,.2786,0;

Duplicates ChEBI49051_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t0.sdf

Formula	C₅H₄N₄O₃
MW	168.11
InChIKey	KLMXEVHMXUCFEP-BZTMKREHNA-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	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	-1.2619
PSA	99.66
MR	50.4601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.81256
PM7_Total_Energy_ev	-2298.48822
PM7_Electronic_Energy_ev	-11005.96793
PM7_Dipole_Debye	2.33585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.912
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	166.74
PM7_COSMO_Volue_cubic_ang	162.67
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	10.912
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-6.323
PM7_Electronigativity_ev	6.323
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	4.356104706907823
OPENEYE_Name	(5~{S})-7,9-dihydro-5~{H}-purine-2,6,8-trione
SMILES	C12=NC(=O)NC(=O)C1NC(=O)N2
Canonical_SMILES	O=C1N[C@H]2C(=NC(=O)NC2=O)N1
InChI	1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/f/h6-7,9H
InChI_3D	1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/t1-/m0/s1
AuxInfo	1/1/N:5,1,2,4,3,9,7,6,8,10,12,11/F:m/rA:16cCCCCCNNNNOOOHHHH/rB:;;;s1s2;d1s3;s1s4;s2s3;s4s5;d2;d3;d4;s5;s7;s8;s9;/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;.9218,-.0108,0;1.9803,-2.3018,0;-1.3017,-.2592,0;1.9803,.2786,0;
Duplicates	ChEBI49051_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t0.sdf