CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180670_s0 (96469)

Formula C₁₀H₂₀NO₂

MW 186.27

InChIKey BGXWUNHAMWRFOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.9815

PSA 32.7

MR 56.7715

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.36886

PM7_Total_Energy_ev -2272.80798

PM7_Electronic_Energy_ev -14921.8637

PM7_Dipole_Debye 10.23094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.707

PM7_LUMO_Energy_ev 5.332

PM7_COSMO_Area_square_ang 225.08

PM7_COSMO_Volue_cubic_ang 257.51

PM7_Electron_Affinity_ev -5.332

PM7_Ionization_Energy_ev 0.707

PM7_Energy_Gap_ev 6.039

PM7_Global_Hardness_ev 3.0195

PM7_Global_Softness_ev 0.3311806590495115

PM7_Chemical_Potential_ev 2.3125

PM7_Electronigativity_ev -2.3125

PM7_Back_Donation_Energy_ev -0.754875

PM7_Electrophilicity_ev 0.8855201606226196

OPENEYE_Name 4-methoxy-2,2,6,6-tetramethyl-1-oxido-piperidine

SMILES C1C(CC(N(C1(C)C)[O-])(C)C)OC

Canonical_SMILES COC1CC(C)(C)N(C(C1)(C)C)O

InChI 1/C10H20NO2/c1-9(2)6-8(13-5)7-10(3,4)11(9)12/h8H,6-7H2,1-5H3/q-1

InChI_3D 1S/C10H21NO2/c1-9(2)6-8(13-5)7-10(3,4)11(9)12/h8,12H,6-7H2,1-5H3

AuxInfo 1/0/N:6,7,8,9,10,1,2,3,4,5,11,12,13/E:(1,2,3,4)(6,7)(9,10)/CRV:12-1/rA:33nCCCCCCCCCCNO-OHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;;s4s5;s11;s3s10;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.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;1.2841,-1.5333,0;0,2.0104,0;0,3.0104,0;.642,-.7667,0;-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;-1.9417,2.9719,0;-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;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;

Duplicates ChEBI180670_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180670_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180670_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180670_s0.sdf

Formula	C₁₀H₂₀NO₂
MW	186.27
InChIKey	BGXWUNHAMWRFOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.9815
PSA	32.7
MR	56.7715
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.36886
PM7_Total_Energy_ev	-2272.80798
PM7_Electronic_Energy_ev	-14921.8637
PM7_Dipole_Debye	10.23094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.707
PM7_LUMO_Energy_ev	5.332
PM7_COSMO_Area_square_ang	225.08
PM7_COSMO_Volue_cubic_ang	257.51
PM7_Electron_Affinity_ev	-5.332
PM7_Ionization_Energy_ev	0.707
PM7_Energy_Gap_ev	6.039
PM7_Global_Hardness_ev	3.0195
PM7_Global_Softness_ev	0.3311806590495115
PM7_Chemical_Potential_ev	2.3125
PM7_Electronigativity_ev	-2.3125
PM7_Back_Donation_Energy_ev	-0.754875
PM7_Electrophilicity_ev	0.8855201606226196
OPENEYE_Name	4-methoxy-2,2,6,6-tetramethyl-1-oxido-piperidine
SMILES	C1C(CC(N(C1(C)C)[O-])(C)C)OC
Canonical_SMILES	COC1CC(C)(C)N(C(C1)(C)C)O
InChI	1/C10H20NO2/c1-9(2)6-8(13-5)7-10(3,4)11(9)12/h8H,6-7H2,1-5H3/q-1
InChI_3D	1S/C10H21NO2/c1-9(2)6-8(13-5)7-10(3,4)11(9)12/h8,12H,6-7H2,1-5H3
AuxInfo	1/0/N:6,7,8,9,10,1,2,3,4,5,11,12,13/E:(1,2,3,4)(6,7)(9,10)/CRV:12-1/rA:33nCCCCCCCCCCNO-OHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;;s4s5;s11;s3s10;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.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;1.2841,-1.5333,0;0,2.0104,0;0,3.0104,0;.642,-.7667,0;-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;-1.9417,2.9719,0;-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;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;
Duplicates	ChEBI180670_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180670_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180670_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180670_s0.sdf