CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5435 (2308)

Formula C₅H₇NO₂

MW 113.12

InChIKey KNCYXPMJDCCGSJ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.1419

PSA 46.17

MR 31.1517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.72376

PM7_Total_Energy_ev -1486.52241

PM7_Electronic_Energy_ev -6280.49859

PM7_Dipole_Debye 3.8245

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.83

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 139.33

PM7_COSMO_Volue_cubic_ang 131.07

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 10.83

PM7_Energy_Gap_ev 10.705

PM7_Global_Hardness_ev 5.3525

PM7_Global_Softness_ev 0.18682858477347034

PM7_Chemical_Potential_ev -5.4775

PM7_Electronigativity_ev 5.4775

PM7_Back_Donation_Energy_ev -1.338125

PM7_Electrophilicity_ev 2.802709598318543

OPENEYE_Name piperidine-2,6-dione

SMILES C1(=O)CCCC(=O)N1

Canonical_SMILES O=C1CCCC(=O)N1

InChI 1/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)/f/h6H

InChI_3D 1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)

AuxInfo 1/1/N:5,3,4,1,2,6,7,8/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:15nCCCCCNOOHHHHHHH/rB:;s1;s2;s3s4;s1s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;0,2.5104,0;

Duplicates ChEBI5435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5435.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	KNCYXPMJDCCGSJ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.1419
PSA	46.17
MR	31.1517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.72376
PM7_Total_Energy_ev	-1486.52241
PM7_Electronic_Energy_ev	-6280.49859
PM7_Dipole_Debye	3.8245
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.83
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	139.33
PM7_COSMO_Volue_cubic_ang	131.07
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	10.83
PM7_Energy_Gap_ev	10.705
PM7_Global_Hardness_ev	5.3525
PM7_Global_Softness_ev	0.18682858477347034
PM7_Chemical_Potential_ev	-5.4775
PM7_Electronigativity_ev	5.4775
PM7_Back_Donation_Energy_ev	-1.338125
PM7_Electrophilicity_ev	2.802709598318543
OPENEYE_Name	piperidine-2,6-dione
SMILES	C1(=O)CCCC(=O)N1
Canonical_SMILES	O=C1CCCC(=O)N1
InChI	1/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)/f/h6H
InChI_3D	1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)
AuxInfo	1/1/N:5,3,4,1,2,6,7,8/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:15nCCCCCNOOHHHHHHH/rB:;s1;s2;s3s4;s1s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;0,2.5104,0;
Duplicates	ChEBI5435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5435.sdf