CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193015 (106479)

Formula C₅H₁₀N₂O

MW 114.15

InChIKey CYSGHNMQYZDMIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.1406

PSA 23.55

MR 38.246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.94802

PM7_Total_Energy_ev -1416.8787

PM7_Electronic_Energy_ev -6664.85573

PM7_Dipole_Debye 4.59976

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev 1.175

PM7_COSMO_Area_square_ang 153.58

PM7_COSMO_Volue_cubic_ang 146.54

PM7_Electron_Affinity_ev -1.175

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 9.866

PM7_Global_Hardness_ev 4.933

PM7_Global_Softness_ev 0.20271639975674033

PM7_Chemical_Potential_ev -3.758

PM7_Electronigativity_ev 3.758

PM7_Back_Donation_Energy_ev -1.23325

PM7_Electrophilicity_ev 1.4314376647070748

OPENEYE_Name 1,3-dimethylimidazolidin-2-one

SMILES C1(=O)N(CCN1C)C

Canonical_SMILES CN1CCN(C1=O)C

InChI 1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3

InChI_3D 1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3

AuxInfo 1/0/N:4,5,2,3,1,6,7,8/E:(1,2)(3,4)(6,7)/rA:18nCCCCCNNOHHHHHHHHHH/rB:;s2;;;s1s2s4;s1s3s5;d1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;

Duplicates ChEBI193015

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193015.sdf

Formula	C₅H₁₀N₂O
MW	114.15
InChIKey	CYSGHNMQYZDMIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.1406
PSA	23.55
MR	38.246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.94802
PM7_Total_Energy_ev	-1416.8787
PM7_Electronic_Energy_ev	-6664.85573
PM7_Dipole_Debye	4.59976
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	1.175
PM7_COSMO_Area_square_ang	153.58
PM7_COSMO_Volue_cubic_ang	146.54
PM7_Electron_Affinity_ev	-1.175
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	9.866
PM7_Global_Hardness_ev	4.933
PM7_Global_Softness_ev	0.20271639975674033
PM7_Chemical_Potential_ev	-3.758
PM7_Electronigativity_ev	3.758
PM7_Back_Donation_Energy_ev	-1.23325
PM7_Electrophilicity_ev	1.4314376647070748
OPENEYE_Name	1,3-dimethylimidazolidin-2-one
SMILES	C1(=O)N(CCN1C)C
Canonical_SMILES	CN1CCN(C1=O)C
InChI	1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3
InChI_3D	1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3
AuxInfo	1/0/N:4,5,2,3,1,6,7,8/E:(1,2)(3,4)(6,7)/rA:18nCCCCCNNOHHHHHHHHHH/rB:;s2;;;s1s2s4;s1s3s5;d1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;
Duplicates	ChEBI193015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193015.sdf