CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27612 (7718)

Formula C₃H₄N₂O₂

MW 100.08

InChIKey WJRBRSLFGCUECM-NUMVZRSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP -0.5166

PSA 58.2

MR 28.6434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.43059

PM7_Total_Energy_ev -1385.83918

PM7_Electronic_Energy_ev -5126.0875

PM7_Dipole_Debye 2.67226

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.547

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 119.3

PM7_COSMO_Volue_cubic_ang 104.92

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 10.547

PM7_Energy_Gap_ev 10.448

PM7_Global_Hardness_ev 5.224

PM7_Global_Softness_ev 0.19142419601837674

PM7_Chemical_Potential_ev -5.323

PM7_Electronigativity_ev 5.323

PM7_Back_Donation_Energy_ev -1.306

PM7_Electrophilicity_ev 2.711938074272588

OPENEYE_Name imidazolidine-2,4-dione

SMILES C1(=O)CNC(=O)N1

Canonical_SMILES O=C1NCC(=O)N1

InChI 1/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/f/h4-5H

InChI_3D 1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)

AuxInfo 1/1/N:3,1,2,5,4,6,7/F:m/rA:11nCCCNNOOHHHH/rB:;s1;s1s2;s2s3;d1;d2;s3;s3;s4;s5;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI27612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27612.sdf

Formula	C₃H₄N₂O₂
MW	100.08
InChIKey	WJRBRSLFGCUECM-NUMVZRSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	-0.5166
PSA	58.2
MR	28.6434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.43059
PM7_Total_Energy_ev	-1385.83918
PM7_Electronic_Energy_ev	-5126.0875
PM7_Dipole_Debye	2.67226
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.547
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	119.3
PM7_COSMO_Volue_cubic_ang	104.92
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	10.547
PM7_Energy_Gap_ev	10.448
PM7_Global_Hardness_ev	5.224
PM7_Global_Softness_ev	0.19142419601837674
PM7_Chemical_Potential_ev	-5.323
PM7_Electronigativity_ev	5.323
PM7_Back_Donation_Energy_ev	-1.306
PM7_Electrophilicity_ev	2.711938074272588
OPENEYE_Name	imidazolidine-2,4-dione
SMILES	C1(=O)CNC(=O)N1
Canonical_SMILES	O=C1NCC(=O)N1
InChI	1/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/f/h4-5H
InChI_3D	1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
AuxInfo	1/1/N:3,1,2,5,4,6,7/F:m/rA:11nCCCNNOOHHHH/rB:;s1;s1s2;s2s3;d1;d2;s3;s3;s4;s5;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI27612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27612.sdf