CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08227_t0 (7796)

Formula C₁₃H₂₂N₂O₃

MW 254.33

InChIKey ZHMZILPINCAHPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.422

PSA 60.85

MR 75.2045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.40845

PM7_Total_Energy_ev -3152.21625

PM7_Electronic_Energy_ev -23350.15715

PM7_Dipole_Debye 3.22121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 270.53

PM7_COSMO_Volue_cubic_ang 318.82

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.22575721451922

OPENEYE_Name 1-(1-hydroxy-2,2,6,6-tetramethyl-4-piperidyl)pyrrolidine-2,5-dione

SMILES C1(=O)CCC(=O)N1C2CC(N(C(C2)(C)C)O)(C)C

Canonical_SMILES ON1C(C)(C)CC(CC1(C)C)N1C(=O)CCC1=O

InChI 1/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3

InChI_3D 1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,3,4,5,6,7,1,2,8,9,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/rA:40nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s5s6;s5;s6;s8;s8;s9;s9;s1s2s7;s8s9;d1;d2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s18;/rC:.8825,-2.3126,0;2.1259,-1.2745,0;1.7278,-2.8468,0;2.4966,-2.205,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.2132,2.441,0;1.4725,3.1448,0;2.5903,1.1954,0;1.1236,-1.3417,0;0,2.0104,0;-.0455,-2.6852,0;2.6591,-.4285,0;0,3.7604,0;2.0863,-3.1953,0;1.4183,-3.2395,0;2.939,-1.972,0;2.7748,-2.6204,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.433,4.0104,0;

Duplicates DB08227_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t0.sdf

Formula	C₁₃H₂₂N₂O₃
MW	254.33
InChIKey	ZHMZILPINCAHPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.422
PSA	60.85
MR	75.2045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.40845
PM7_Total_Energy_ev	-3152.21625
PM7_Electronic_Energy_ev	-23350.15715
PM7_Dipole_Debye	3.22121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	270.53
PM7_COSMO_Volue_cubic_ang	318.82
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.22575721451922
OPENEYE_Name	1-(1-hydroxy-2,2,6,6-tetramethyl-4-piperidyl)pyrrolidine-2,5-dione
SMILES	C1(=O)CCC(=O)N1C2CC(N(C(C2)(C)C)O)(C)C
Canonical_SMILES	ON1C(C)(C)CC(CC1(C)C)N1C(=O)CCC1=O
InChI	1/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3
InChI_3D	1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,3,4,5,6,7,1,2,8,9,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/rA:40nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;;s5s6;s5;s6;s8;s8;s9;s9;s1s2s7;s8s9;d1;d2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s18;/rC:.8825,-2.3126,0;2.1259,-1.2745,0;1.7278,-2.8468,0;2.4966,-2.205,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.2132,2.441,0;1.4725,3.1448,0;2.5903,1.1954,0;1.1236,-1.3417,0;0,2.0104,0;-.0455,-2.6852,0;2.6591,-.4285,0;0,3.7604,0;2.0863,-3.1953,0;1.4183,-3.2395,0;2.939,-1.972,0;2.7748,-2.6204,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.433,4.0104,0;
Duplicates	DB08227_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t0.sdf