CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13740 (11524)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey ORRZGUBHBVWWOP-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

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 0.8

logP 1.1681

PSA 46.17

MR 45.3127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.21868

PM7_Total_Energy_ev -1936.4279

PM7_Electronic_Energy_ev -10560.37773

PM7_Dipole_Debye 4.18932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.729

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 186.59

PM7_COSMO_Volue_cubic_ang 197.38

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 10.729

PM7_Energy_Gap_ev 10.698

PM7_Global_Hardness_ev 5.349

PM7_Global_Softness_ev 0.1869508319312021

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -1.33725

PM7_Electrophilicity_ev 2.705589829874743

OPENEYE_Name 4-ethyl-4-methyl-piperidine-2,6-dione

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

Canonical_SMILES CCC1(C)CC(=O)NC(=O)C1

InChI 1/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)/f/h9H

InChI_3D 1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)

AuxInfo 1/1/N:7,6,8,3,4,1,2,5,9,10,11/E:(4,5)(6,7)(10,11)/F:m/E:m/rA:24nCCCCCCCCNOOHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s5;;s5s7;s1s2;d1;d2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;1.1236,-1.3417,0;-1.7656,-2.1083,0;-1.1236,-1.3417,0;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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.149,-1.7873,0;-1.3823,-2.4294,0;-2.0867,-2.4917,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;0,2.5104,0;

Duplicates DB13740

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13740.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13740.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13740.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	ORRZGUBHBVWWOP-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
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	0.8
logP	1.1681
PSA	46.17
MR	45.3127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.21868
PM7_Total_Energy_ev	-1936.4279
PM7_Electronic_Energy_ev	-10560.37773
PM7_Dipole_Debye	4.18932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.729
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	186.59
PM7_COSMO_Volue_cubic_ang	197.38
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	10.729
PM7_Energy_Gap_ev	10.698
PM7_Global_Hardness_ev	5.349
PM7_Global_Softness_ev	0.1869508319312021
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-1.33725
PM7_Electrophilicity_ev	2.705589829874743
OPENEYE_Name	4-ethyl-4-methyl-piperidine-2,6-dione
SMILES	C1(=O)CC(CC(=O)N1)(C)CC
Canonical_SMILES	CCC1(C)CC(=O)NC(=O)C1
InChI	1/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)
AuxInfo	1/1/N:7,6,8,3,4,1,2,5,9,10,11/E:(4,5)(6,7)(10,11)/F:m/E:m/rA:24nCCCCCCCCNOOHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s5;;s5s7;s1s2;d1;d2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;1.1236,-1.3417,0;-1.7656,-2.1083,0;-1.1236,-1.3417,0;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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.149,-1.7873,0;-1.3823,-2.4294,0;-2.0867,-2.4917,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;0,2.5104,0;
Duplicates	DB13740
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13740.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13740.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13740.sdf