CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01107_s0 (1297)

Formula C₁₀H₁₇NO₂

MW 183.25

InChIKey SIDLZWOQUZRBRU-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 1.05

logP 1.4566

PSA 46.17

MR 54.9267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.31316

PM7_Total_Energy_ev -2235.60694

PM7_Electronic_Energy_ev -14133.49553

PM7_Dipole_Debye 3.48664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev 0.433

PM7_COSMO_Area_square_ang 212.38

PM7_COSMO_Volue_cubic_ang 240.01

PM7_Electron_Affinity_ev -0.433

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 10.362

PM7_Global_Hardness_ev 5.181

PM7_Global_Softness_ev 0.19301293186643506

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.29525

PM7_Electrophilicity_ev 2.175593900791353

OPENEYE_Name (5~{R})-3,3-diethyl-5-methyl-piperidine-2,4-dione

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

Canonical_SMILES CCC1(CC)C(=O)NC[C@H](C1=O)C

InChI 1/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/f/h11H

InChI_3D 1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m1/s1

AuxInfo 1/1/N:7,8,6,9,10,3,4,1,2,5,11,12,13/E:(1,2)(4,5)/F:m/E:m/rA:30cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s4;;;s5s7;s5s8;s2s3;d1;d2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;1.4629,-1.1481,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;.9927,-1.3182,0;1.933,-.978,0;1.633,-1.6183,0;-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 DB01107_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01107_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01107_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01107_s0.sdf

Formula	C₁₀H₁₇NO₂
MW	183.25
InChIKey	SIDLZWOQUZRBRU-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	1.05
logP	1.4566
PSA	46.17
MR	54.9267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.31316
PM7_Total_Energy_ev	-2235.60694
PM7_Electronic_Energy_ev	-14133.49553
PM7_Dipole_Debye	3.48664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	0.433
PM7_COSMO_Area_square_ang	212.38
PM7_COSMO_Volue_cubic_ang	240.01
PM7_Electron_Affinity_ev	-0.433
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	10.362
PM7_Global_Hardness_ev	5.181
PM7_Global_Softness_ev	0.19301293186643506
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.29525
PM7_Electrophilicity_ev	2.175593900791353
OPENEYE_Name	(5~{R})-3,3-diethyl-5-methyl-piperidine-2,4-dione
SMILES	C1(=O)C(CNC(=O)C1(CC)CC)C
Canonical_SMILES	CCC1(CC)C(=O)NC[C@H](C1=O)C
InChI	1/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m1/s1
AuxInfo	1/1/N:7,8,6,9,10,3,4,1,2,5,11,12,13/E:(1,2)(4,5)/F:m/E:m/rA:30cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s4;;;s5s7;s5s8;s2s3;d1;d2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;1.4629,-1.1481,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;.9927,-1.3182,0;1.933,-.978,0;1.633,-1.6183,0;-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	DB01107_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01107_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01107_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01107_s0.sdf