CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177813_p7 (94066)

Formula C₉H₁₈NO

MW 156.25

InChIKey JWUXJYZVKZKLTJ-KXBMQJCFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.0391

PSA 33.68

MR 51.2184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.6271

PM7_Total_Energy_ev -1824.38424

PM7_Electronic_Energy_ev -11418.07451

PM7_Dipole_Debye 7.39694

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.898

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 197.52

PM7_COSMO_Volue_cubic_ang 220.41

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 13.898

PM7_Energy_Gap_ev 10.14

PM7_Global_Hardness_ev 5.07

PM7_Global_Softness_ev 0.19723865877712032

PM7_Chemical_Potential_ev -8.828

PM7_Electronigativity_ev 8.828

PM7_Back_Donation_Energy_ev -1.2675

PM7_Electrophilicity_ev 7.685757790927021

OPENEYE_Name 2,2,6,6-tetramethylpiperidin-1-ium-4-one

SMILES C1(=O)CC([NH2+]C(C1)(C)C)(C)C

Canonical_SMILES O=C1CC(C)(C)[NH2+]C(C1)(C)C

InChI 1/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3/p+1/fC9H18NO/h10H/q+1

InChI_3D 1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3/p+1

AuxInfo 1/1/N:6,7,8,9,2,3,1,4,5,10,11/E:(1,2,3,4)(5,6)(8,9)/F:m/E:m/rA:29nCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4;s5;s5;s4s5;d1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;0,2.0104,0;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI177813_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p7.sdf

Formula	C₉H₁₈NO
MW	156.25
InChIKey	JWUXJYZVKZKLTJ-KXBMQJCFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.0391
PSA	33.68
MR	51.2184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.6271
PM7_Total_Energy_ev	-1824.38424
PM7_Electronic_Energy_ev	-11418.07451
PM7_Dipole_Debye	7.39694
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.898
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	197.52
PM7_COSMO_Volue_cubic_ang	220.41
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	13.898
PM7_Energy_Gap_ev	10.14
PM7_Global_Hardness_ev	5.07
PM7_Global_Softness_ev	0.19723865877712032
PM7_Chemical_Potential_ev	-8.828
PM7_Electronigativity_ev	8.828
PM7_Back_Donation_Energy_ev	-1.2675
PM7_Electrophilicity_ev	7.685757790927021
OPENEYE_Name	2,2,6,6-tetramethylpiperidin-1-ium-4-one
SMILES	C1(=O)CC([NH2+]C(C1)(C)C)(C)C
Canonical_SMILES	O=C1CC(C)(C)[NH2+]C(C1)(C)C
InChI	1/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3/p+1/fC9H18NO/h10H/q+1
InChI_3D	1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3/p+1
AuxInfo	1/1/N:6,7,8,9,2,3,1,4,5,10,11/E:(1,2,3,4)(5,6)(8,9)/F:m/E:m/rA:29nCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4;s5;s5;s4s5;d1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;0,2.0104,0;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI177813_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p7.sdf