CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180665_s0 (96464)

Formula C₉H₁₆NO₂

MW 170.23

InChIKey PFHGBZCJLGKKED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.5356

PSA 40.54

MR 51.0795

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.62029

PM7_Total_Energy_ev -2096.53406

PM7_Electronic_Energy_ev -12690.08251

PM7_Dipole_Debye 5.50204

PM7_Point_Group C2

PM7_HOMO_Energy_ev -0.97

PM7_LUMO_Energy_ev 4.198

PM7_COSMO_Area_square_ang 201.44

PM7_COSMO_Volue_cubic_ang 228.49

PM7_Electron_Affinity_ev -4.198

PM7_Ionization_Energy_ev 0.97

PM7_Energy_Gap_ev 5.168

PM7_Global_Hardness_ev 2.584

PM7_Global_Softness_ev 0.38699690402476783

PM7_Chemical_Potential_ev 1.614

PM7_Electronigativity_ev -1.614

PM7_Back_Donation_Energy_ev -0.646

PM7_Electrophilicity_ev 0.504062693498452

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

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

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

InChI 1/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3/q-1

InChI_3D 1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3

AuxInfo 1/0/N:6,7,8,9,2,3,1,4,5,10,12,11/E:(1,2,3,4)(5,6)(8,9)/CRV:12-1/rA:28nCCCCCCCCCNO-OHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4;s5;s5;s4s5;s10;d1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/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;0,3.0104,0;0,-1,0;-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;

Duplicates ChEBI180665_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180665_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180665_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180665_s0.sdf

Formula	C₉H₁₆NO₂
MW	170.23
InChIKey	PFHGBZCJLGKKED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.5356
PSA	40.54
MR	51.0795
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.62029
PM7_Total_Energy_ev	-2096.53406
PM7_Electronic_Energy_ev	-12690.08251
PM7_Dipole_Debye	5.50204
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-0.97
PM7_LUMO_Energy_ev	4.198
PM7_COSMO_Area_square_ang	201.44
PM7_COSMO_Volue_cubic_ang	228.49
PM7_Electron_Affinity_ev	-4.198
PM7_Ionization_Energy_ev	0.97
PM7_Energy_Gap_ev	5.168
PM7_Global_Hardness_ev	2.584
PM7_Global_Softness_ev	0.38699690402476783
PM7_Chemical_Potential_ev	1.614
PM7_Electronigativity_ev	-1.614
PM7_Back_Donation_Energy_ev	-0.646
PM7_Electrophilicity_ev	0.504062693498452
OPENEYE_Name	2,2,6,6-tetramethyl-1-oxido-piperidin-4-one
SMILES	C1(=O)CC(N(C(C1)(C)C)[O-])(C)C
Canonical_SMILES	ON1C(C)(C)CC(=O)CC1(C)C
InChI	1/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3/q-1
InChI_3D	1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3
AuxInfo	1/0/N:6,7,8,9,2,3,1,4,5,10,12,11/E:(1,2,3,4)(5,6)(8,9)/CRV:12-1/rA:28nCCCCCCCCCNO-OHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4;s5;s5;s4s5;s10;d1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/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;0,3.0104,0;0,-1,0;-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;
Duplicates	ChEBI180665_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180665_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180665_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180665_s0.sdf