CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180672_s0_p0 (96471)

Formula C₉H₁₉N₂O

MW 171.26

InChIKey RJXZKBIIOCNSSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.9941

PSA 49.49

MR 53.5869

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.50205

PM7_Total_Energy_ev -2027.60576

PM7_Electronic_Energy_ev -13142.04774

PM7_Dipole_Debye 8.094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.703

PM7_LUMO_Energy_ev 6.73

PM7_COSMO_Area_square_ang 209.45

PM7_COSMO_Volue_cubic_ang 239.79

PM7_Electron_Affinity_ev -6.73

PM7_Ionization_Energy_ev 0.703

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev 3.0135

PM7_Electronigativity_ev -3.0135

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 1.2217384972420289

OPENEYE_Name 2,2,6,6-tetramethyl-1-oxido-piperidin-4-amine

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

Canonical_SMILES NC1CC(C)(C)N(C(C1)(C)C)O

InChI 1/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1

InChI_3D 1S/C9H20N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7,12H,5-6,10H2,1-4H3

AuxInfo 1/0/N:6,7,8,9,1,2,3,4,5,11,10,12/E:(1,2,3,4)(5,6)(8,9)/CRV:12-1/rA:31nCCCCCCCCCNNO-HHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;s4s5;s3;s10;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;/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;0,2.0104,0;1.1236,-1.3417,0;0,3.0104,0;-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;1.6161,-1.2553,0;.9521,-1.8113,0;

Duplicates ChEBI180672_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p0.sdf

Formula	C₉H₁₉N₂O
MW	171.26
InChIKey	RJXZKBIIOCNSSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.9941
PSA	49.49
MR	53.5869
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.50205
PM7_Total_Energy_ev	-2027.60576
PM7_Electronic_Energy_ev	-13142.04774
PM7_Dipole_Debye	8.094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.703
PM7_LUMO_Energy_ev	6.73
PM7_COSMO_Area_square_ang	209.45
PM7_COSMO_Volue_cubic_ang	239.79
PM7_Electron_Affinity_ev	-6.73
PM7_Ionization_Energy_ev	0.703
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	3.0135
PM7_Electronigativity_ev	-3.0135
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	1.2217384972420289
OPENEYE_Name	2,2,6,6-tetramethyl-1-oxido-piperidin-4-amine
SMILES	C1C(CC(N(C1(C)C)[O-])(C)C)N
Canonical_SMILES	NC1CC(C)(C)N(C(C1)(C)C)O
InChI	1/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1
InChI_3D	1S/C9H20N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7,12H,5-6,10H2,1-4H3
AuxInfo	1/0/N:6,7,8,9,1,2,3,4,5,11,10,12/E:(1,2,3,4)(5,6)(8,9)/CRV:12-1/rA:31nCCCCCCCCCNNO-HHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;s4s5;s3;s10;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;/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;0,2.0104,0;1.1236,-1.3417,0;0,3.0104,0;-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;1.6161,-1.2553,0;.9521,-1.8113,0;
Duplicates	ChEBI180672_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p0.sdf