CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16354 (5581)

Formula C₄H₆N₂O₂

MW 114.1

InChIKey RHYBFKMFHLPQPH-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP -0.5653

PSA 49.41

MR 33.5447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.17068

PM7_Total_Energy_ev -1535.60891

PM7_Electronic_Energy_ev -6361.46248

PM7_Dipole_Debye 3.20823

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 138.26

PM7_COSMO_Volue_cubic_ang 127.79

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 9.95

PM7_Global_Hardness_ev 4.975

PM7_Global_Softness_ev 0.20100502512562815

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.24375

PM7_Electrophilicity_ev 2.4655486432160805

OPENEYE_Name 1-methylimidazolidine-2,4-dione

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

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

InChI 1/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/f/h5H

InChI_3D 1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)

AuxInfo 1/1/N:4,3,1,2,5,6,7,8/F:m/rA:14nCCCCNNOOHHHHHH/rB:;s1;;s1s2;s2s3s4;d1;d2;s3;s3;s4;s4;s4;s5;/rC:;1.3131,.9519,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;1.2948,-.4048,0;

Duplicates ChEBI16354

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16354.sdf

Formula	C₄H₆N₂O₂
MW	114.1
InChIKey	RHYBFKMFHLPQPH-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	-0.5653
PSA	49.41
MR	33.5447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.17068
PM7_Total_Energy_ev	-1535.60891
PM7_Electronic_Energy_ev	-6361.46248
PM7_Dipole_Debye	3.20823
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	138.26
PM7_COSMO_Volue_cubic_ang	127.79
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	9.95
PM7_Global_Hardness_ev	4.975
PM7_Global_Softness_ev	0.20100502512562815
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.24375
PM7_Electrophilicity_ev	2.4655486432160805
OPENEYE_Name	1-methylimidazolidine-2,4-dione
SMILES	C1(=O)CN(C(=O)N1)C
Canonical_SMILES	O=C1CN(C(=O)N1)C
InChI	1/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/f/h5H
InChI_3D	1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
AuxInfo	1/1/N:4,3,1,2,5,6,7,8/F:m/rA:14nCCCCNNOOHHHHHH/rB:;s1;;s1s2;s2s3s4;d1;d2;s3;s3;s4;s4;s4;s5;/rC:;1.3131,.9519,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;1.2948,-.4048,0;
Duplicates	ChEBI16354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16354.sdf