CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17712_t1 (6572)

Formula C₅H₄N₄O₂

MW 152.11

InChIKey LRFVTYWOQMYALW-JKKKRHIMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -1.0605

PSA 94.4

MR 37.3351

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.24466

PM7_Total_Energy_ev -2003.52233

PM7_Electronic_Energy_ev -9357.60473

PM7_Dipole_Debye 4.09393

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.754

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 156.94

PM7_COSMO_Volue_cubic_ang 151.4

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.754

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -5.3205

PM7_Electronigativity_ev 5.3205

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 3.1924800101499944

OPENEYE_Name 3,7-dihydropurine-2,6-dione

SMILES c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)nc[nH]2

InChI 1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H

InChI_3D 1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:15nCCCCCNNNNOOHHHH/rB:;d2;s2;;s1s2;d1s3;s3s5;s4s5;d4;d5;s1;s6;s8;s9;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates ChEBI17712_t1;ChEBI48517

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17712_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17712_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17712_t1.sdf

Formula	C₅H₄N₄O₂
MW	152.11
InChIKey	LRFVTYWOQMYALW-JKKKRHIMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-1.0605
PSA	94.4
MR	37.3351
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.24466
PM7_Total_Energy_ev	-2003.52233
PM7_Electronic_Energy_ev	-9357.60473
PM7_Dipole_Debye	4.09393
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.754
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	156.94
PM7_COSMO_Volue_cubic_ang	151.4
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.754
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-5.3205
PM7_Electronigativity_ev	5.3205
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	3.1924800101499944
OPENEYE_Name	3,7-dihydropurine-2,6-dione
SMILES	c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)nc[nH]2
InChI	1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H
InChI_3D	1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:15nCCCCCNNNNOOHHHH/rB:;d2;s2;;s1s2;d1s3;s3s5;s4s5;d4;d5;s1;s6;s8;s9;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	ChEBI17712_t1;ChEBI48517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17712_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17712_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17712_t1.sdf