CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183672 (98459)

Formula C₅H₈N₂O₂

MW 128.13

InChIKey YIROYDNZEPTFOL-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

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 -0.4

logP 0.262

PSA 58.2

MR 38.2954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.11413

PM7_Total_Energy_ev -1686.03509

PM7_Electronic_Energy_ev -7775.72023

PM7_Dipole_Debye 3.2371

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 152.88

PM7_COSMO_Volue_cubic_ang 150.61

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 2.597516184638958

OPENEYE_Name 5,5-dimethylimidazolidine-2,4-dione

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

Canonical_SMILES O=C1NC(=O)C(N1)(C)C

InChI 1/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)/f/h6-7H

InChI_3D 1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9/E:(1,2)/F:m/E:m/rA:17nCCCCCNNOOHHHHHHHH/rB:;s1;s3;s3;s1s2;s2s3;d1;d2;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI183672

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183672.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183672.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183672.sdf

Formula	C₅H₈N₂O₂
MW	128.13
InChIKey	YIROYDNZEPTFOL-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
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	-0.4
logP	0.262
PSA	58.2
MR	38.2954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.11413
PM7_Total_Energy_ev	-1686.03509
PM7_Electronic_Energy_ev	-7775.72023
PM7_Dipole_Debye	3.2371
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	152.88
PM7_COSMO_Volue_cubic_ang	150.61
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	2.597516184638958
OPENEYE_Name	5,5-dimethylimidazolidine-2,4-dione
SMILES	C1(=O)C(NC(=O)N1)(C)C
Canonical_SMILES	O=C1NC(=O)C(N1)(C)C
InChI	1/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)/f/h6-7H
InChI_3D	1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9/E:(1,2)/F:m/E:m/rA:17nCCCCCNNOOHHHHHHHH/rB:;s1;s3;s3;s1s2;s2s3;d1;d2;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI183672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183672.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183672.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183672.sdf