CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33228_s0_p0 (10550)

Formula C₁₀H₁₉N₂O₃

MW 215.27

InChIKey DETMFRMKYQFSTR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP 1.4489

PSA 86.79

MR 60.2037

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.5247

PM7_Total_Energy_ev -2741.38558

PM7_Electronic_Energy_ev -18543.95124

PM7_Dipole_Debye 10.28153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.875

PM7_LUMO_Energy_ev 3.595

PM7_COSMO_Area_square_ang 230.33

PM7_COSMO_Volue_cubic_ang 276.29

PM7_Electron_Affinity_ev -3.595

PM7_Ionization_Energy_ev 0.875

PM7_Energy_Gap_ev 4.47

PM7_Global_Hardness_ev 2.235

PM7_Global_Softness_ev 0.44742729306487694

PM7_Chemical_Potential_ev 1.36

PM7_Electronigativity_ev -1.36

PM7_Back_Donation_Energy_ev -0.55875

PM7_Electrophilicity_ev 0.41378076062639824

OPENEYE_Name 4-amino-2,2,6,6-tetramethyl-1-oxido-piperidine-4-carboxylic acid

SMILES C(=O)(C1(CC(N(C(C1)(C)C)[O-])(C)C)N)O

Canonical_SMILES OC(=O)C1(N)CC(C)(C)N(C(C1)(C)C)O

InChI 1/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)/q-1/f/h13H

InChI_3D 1S/C10H20N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h15H,5-6,11H2,1-4H3,(H,13,14)

AuxInfo 1/1/N:7,8,9,10,2,3,1,5,6,4,12,11,14,15,13/E:(1,2,3,4)(5,6)(8,9)(13,14)/F:7,8,9,10,2,3,1,5,6,4,12,11,15,14,13/E:(1,2,3,4)(5,6)(8,9)/CRV:15-1/rA:34nCCCCCCCCCCNNO-OOHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s6;s6;s5s6;s4;s11;d1;s1;s2;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s15;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;-1.1236,-1.3417,0;0,3.0104,0;.7807,-2.281,0;2.1086,-1.169,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;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;-1.6161,-1.2553,0;-.9521,-1.8113,0;2.4296,-1.5523,0;

Duplicates ChEBI33228_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p0.sdf

Formula	C₁₀H₁₉N₂O₃
MW	215.27
InChIKey	DETMFRMKYQFSTR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	1.4489
PSA	86.79
MR	60.2037
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.5247
PM7_Total_Energy_ev	-2741.38558
PM7_Electronic_Energy_ev	-18543.95124
PM7_Dipole_Debye	10.28153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.875
PM7_LUMO_Energy_ev	3.595
PM7_COSMO_Area_square_ang	230.33
PM7_COSMO_Volue_cubic_ang	276.29
PM7_Electron_Affinity_ev	-3.595
PM7_Ionization_Energy_ev	0.875
PM7_Energy_Gap_ev	4.47
PM7_Global_Hardness_ev	2.235
PM7_Global_Softness_ev	0.44742729306487694
PM7_Chemical_Potential_ev	1.36
PM7_Electronigativity_ev	-1.36
PM7_Back_Donation_Energy_ev	-0.55875
PM7_Electrophilicity_ev	0.41378076062639824
OPENEYE_Name	4-amino-2,2,6,6-tetramethyl-1-oxido-piperidine-4-carboxylic acid
SMILES	C(=O)(C1(CC(N(C(C1)(C)C)[O-])(C)C)N)O
Canonical_SMILES	OC(=O)C1(N)CC(C)(C)N(C(C1)(C)C)O
InChI	1/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)/q-1/f/h13H
InChI_3D	1S/C10H20N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h15H,5-6,11H2,1-4H3,(H,13,14)
AuxInfo	1/1/N:7,8,9,10,2,3,1,5,6,4,12,11,14,15,13/E:(1,2,3,4)(5,6)(8,9)(13,14)/F:7,8,9,10,2,3,1,5,6,4,12,11,15,14,13/E:(1,2,3,4)(5,6)(8,9)/CRV:15-1/rA:34nCCCCCCCCCCNNO-OOHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s6;s6;s5s6;s4;s11;d1;s1;s2;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s15;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;-1.1236,-1.3417,0;0,3.0104,0;.7807,-2.281,0;2.1086,-1.169,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;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;-1.6161,-1.2553,0;-.9521,-1.8113,0;2.4296,-1.5523,0;
Duplicates	ChEBI33228_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p0.sdf