CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183855_p0 (98613)

Formula C₃H₅N₃O₂

MW 115.09

InChIKey KVYKDNGUEZRPGJ-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -0.6211

PSA 75.43

MR 31.4451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.4403

PM7_Total_Energy_ev -1584.60197

PM7_Electronic_Energy_ev -6415.45681

PM7_Dipole_Debye 1.41776

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 134.09

PM7_COSMO_Volue_cubic_ang 122.39

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 9.98

PM7_Global_Hardness_ev 4.99

PM7_Global_Softness_ev 0.20040080160320642

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.2475

PM7_Electrophilicity_ev 2.706293486973948

OPENEYE_Name 1-aminoimidazolidine-2,4-dione

SMILES C1(=O)CN(C(=O)N1)N

Canonical_SMILES O=C1CN(C(=O)N1)N

InChI 1/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)/f/h5H

InChI_3D 1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)

AuxInfo 1/1/N:3,1,2,6,4,5,7,8/F:m/rA:13nCCCNNNOOHHHHH/rB:;s1;s1s2;s2s3;s5;d1;d2;s3;s3;s4;s6;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;.4992,2.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.0658,2.7919,0;.9318,2.7933,0;

Duplicates ChEBI183855_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p0.sdf

Formula	C₃H₅N₃O₂
MW	115.09
InChIKey	KVYKDNGUEZRPGJ-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-0.6211
PSA	75.43
MR	31.4451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.4403
PM7_Total_Energy_ev	-1584.60197
PM7_Electronic_Energy_ev	-6415.45681
PM7_Dipole_Debye	1.41776
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	134.09
PM7_COSMO_Volue_cubic_ang	122.39
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	9.98
PM7_Global_Hardness_ev	4.99
PM7_Global_Softness_ev	0.20040080160320642
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.2475
PM7_Electrophilicity_ev	2.706293486973948
OPENEYE_Name	1-aminoimidazolidine-2,4-dione
SMILES	C1(=O)CN(C(=O)N1)N
Canonical_SMILES	O=C1CN(C(=O)N1)N
InChI	1/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)/f/h5H
InChI_3D	1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)
AuxInfo	1/1/N:3,1,2,6,4,5,7,8/F:m/rA:13nCCCNNNOOHHHHH/rB:;s1;s1s2;s2s3;s5;d1;d2;s3;s3;s4;s6;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;.4992,2.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.0658,2.7919,0;.9318,2.7933,0;
Duplicates	ChEBI183855_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p0.sdf