CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05650 (5532)

Formula C₁₃H₂₃NO₃

MW 241.33

InChIKey ZWEXEKJLDHNLLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.2883

PSA 49.77

MR 69.2785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.38332

PM7_Total_Energy_ev -2978.31156

PM7_Electronic_Energy_ev -21462.91649

PM7_Dipole_Debye 1.6518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev 0.881

PM7_COSMO_Area_square_ang 276.81

PM7_COSMO_Volue_cubic_ang 319.43

PM7_Electron_Affinity_ev -0.881

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 9.821

PM7_Global_Hardness_ev 4.9105

PM7_Global_Softness_ev 0.20364524997454433

PM7_Chemical_Potential_ev -4.0295

PM7_Electronigativity_ev 4.0295

PM7_Back_Donation_Energy_ev -1.227625

PM7_Electrophilicity_ev 1.6532807504327462

OPENEYE_Name (1-hydroxy-2,2,6,6-tetramethyl-4-piperidyl) cyclopropanecarboxylate

SMILES C(=O)(C1CC1)OC2CC(N(C(C2)(C)C)O)(C)C

Canonical_SMILES ON1C(C)(C)CC(CC1(C)C)OC(=O)C1CC1

InChI 1/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3

InChI_3D 1S/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,2,3,4,5,6,7,1,8,9,14,15,16,17/E:(1,2,3,4)(5,6)(7,8)(12,13)/rA:40nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2s3;s4s5;s4;s5;s8;s8;s9;s9;s8s9;d1;s14;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.7807,-2.281,0;2.2912,-2.5482,0;2.2906,-3.5482,0;-.8675,.4975,0;.8675,.4975,0;1.4227,-3.0477,0;;-.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;0,2.0104,0;-.2043,-2.4537,0;0,3.7604,0;1.1236,-1.3417,0;2.7837,-2.4619,0;2.1208,-2.0781,0;2.1196,-4.0181,0;2.783,-3.6352,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.1012,-3.4306,0;-.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 DB05650

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05650.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05650.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05650.sdf

Formula	C₁₃H₂₃NO₃
MW	241.33
InChIKey	ZWEXEKJLDHNLLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.2883
PSA	49.77
MR	69.2785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.38332
PM7_Total_Energy_ev	-2978.31156
PM7_Electronic_Energy_ev	-21462.91649
PM7_Dipole_Debye	1.6518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	0.881
PM7_COSMO_Area_square_ang	276.81
PM7_COSMO_Volue_cubic_ang	319.43
PM7_Electron_Affinity_ev	-0.881
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	9.821
PM7_Global_Hardness_ev	4.9105
PM7_Global_Softness_ev	0.20364524997454433
PM7_Chemical_Potential_ev	-4.0295
PM7_Electronigativity_ev	4.0295
PM7_Back_Donation_Energy_ev	-1.227625
PM7_Electrophilicity_ev	1.6532807504327462
OPENEYE_Name	(1-hydroxy-2,2,6,6-tetramethyl-4-piperidyl) cyclopropanecarboxylate
SMILES	C(=O)(C1CC1)OC2CC(N(C(C2)(C)C)O)(C)C
Canonical_SMILES	ON1C(C)(C)CC(CC1(C)C)OC(=O)C1CC1
InChI	1/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3
InChI_3D	1S/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,2,3,4,5,6,7,1,8,9,14,15,16,17/E:(1,2,3,4)(5,6)(7,8)(12,13)/rA:40nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2s3;s4s5;s4;s5;s8;s8;s9;s9;s8s9;d1;s14;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.7807,-2.281,0;2.2912,-2.5482,0;2.2906,-3.5482,0;-.8675,.4975,0;.8675,.4975,0;1.4227,-3.0477,0;;-.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;0,2.0104,0;-.2043,-2.4537,0;0,3.7604,0;1.1236,-1.3417,0;2.7837,-2.4619,0;2.1208,-2.0781,0;2.1196,-4.0181,0;2.783,-3.6352,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.1012,-3.4306,0;-.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	DB05650
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05650.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05650.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05650.sdf