CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13224 (10954)

Formula C₉H₁₅NO₂

MW 169.22

InChIKey RGEVWUKXWFOAID-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

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 0.63

logP 1.2106

PSA 46.17

MR 50.1197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.76315

PM7_Total_Energy_ev -2085.64235

PM7_Electronic_Energy_ev -12435.96339

PM7_Dipole_Debye 3.33683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev 0.365

PM7_COSMO_Area_square_ang 196.9

PM7_COSMO_Volue_cubic_ang 217.91

PM7_Electron_Affinity_ev -0.365

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 10.345

PM7_Global_Hardness_ev 5.1725

PM7_Global_Softness_ev 0.1933301111648139

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.293125

PM7_Electrophilicity_ev 2.234128202029966

OPENEYE_Name 3,3-diethylpiperidine-2,4-dione

SMILES C1(=O)CCNC(=O)C1(CC)CC

Canonical_SMILES CCC1(CC)C(=O)CCNC1=O

InChI 1/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)

AuxInfo 1/1/N:6,7,8,9,3,4,1,2,5,10,11,12/E:(1,2)(3,4)/F:m/E:m/rA:27nCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;;;s5s6;s5s7;s2s4;d1;d2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-.8675,.4975,0;-1.8031,-2.0885,0;-2.8375,.8429,0;-1.4629,-1.1481,0;-1.8525,.6702,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;-1.9732,-2.5586,0;-2.9238,.3504,0;-2.7511,1.3354,0;-3.3299,.9292,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.9388,.1777,0;-1.7661,1.1627,0;0,2.5104,0;

Duplicates DB13224

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13224.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13224.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13224.sdf

Formula	C₉H₁₅NO₂
MW	169.22
InChIKey	RGEVWUKXWFOAID-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
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	0.63
logP	1.2106
PSA	46.17
MR	50.1197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.76315
PM7_Total_Energy_ev	-2085.64235
PM7_Electronic_Energy_ev	-12435.96339
PM7_Dipole_Debye	3.33683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	0.365
PM7_COSMO_Area_square_ang	196.9
PM7_COSMO_Volue_cubic_ang	217.91
PM7_Electron_Affinity_ev	-0.365
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	10.345
PM7_Global_Hardness_ev	5.1725
PM7_Global_Softness_ev	0.1933301111648139
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.293125
PM7_Electrophilicity_ev	2.234128202029966
OPENEYE_Name	3,3-diethylpiperidine-2,4-dione
SMILES	C1(=O)CCNC(=O)C1(CC)CC
Canonical_SMILES	CCC1(CC)C(=O)CCNC1=O
InChI	1/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)
AuxInfo	1/1/N:6,7,8,9,3,4,1,2,5,10,11,12/E:(1,2)(3,4)/F:m/E:m/rA:27nCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s1;s3;s1s2;;;s5s6;s5s7;s2s4;d1;d2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-.8675,.4975,0;-1.8031,-2.0885,0;-2.8375,.8429,0;-1.4629,-1.1481,0;-1.8525,.6702,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;-1.9732,-2.5586,0;-2.9238,.3504,0;-2.7511,1.3354,0;-3.3299,.9292,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.9388,.1777,0;-1.7661,1.1627,0;0,2.5104,0;
Duplicates	DB13224
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13224.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13224.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13224.sdf