CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177813_p0 (94065)

Formula C₉H₁₇NO

MW 155.24

InChIKey JWUXJYZVKZKLTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.8249

PSA 29.1

MR 50.2557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.94589

PM7_Total_Energy_ev -1817.33348

PM7_Electronic_Energy_ev -11112.68041

PM7_Dipole_Debye 3.24419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 195.48

PM7_COSMO_Volue_cubic_ang 217.32

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 9.856

PM7_Global_Hardness_ev 4.928

PM7_Global_Softness_ev 0.20292207792207792

PM7_Chemical_Potential_ev -4.098

PM7_Electronigativity_ev 4.098

PM7_Back_Donation_Energy_ev -1.232

PM7_Electrophilicity_ev 1.7038965097402596

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

SMILES C1(=O)CC(NC(C1)(C)C)(C)C

Canonical_SMILES O=C1CC(C)(C)NC(C1)(C)C

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

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

AuxInfo 1/0/N:6,7,8,9,2,3,1,4,5,10,11/E:(1,2,3,4)(5,6)(8,9)/rA:28nCCCCCCCCCNOHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;

Duplicates ChEBI177813_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p0.sdf

Formula	C₉H₁₇NO
MW	155.24
InChIKey	JWUXJYZVKZKLTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.8249
PSA	29.1
MR	50.2557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.94589
PM7_Total_Energy_ev	-1817.33348
PM7_Electronic_Energy_ev	-11112.68041
PM7_Dipole_Debye	3.24419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	195.48
PM7_COSMO_Volue_cubic_ang	217.32
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	9.856
PM7_Global_Hardness_ev	4.928
PM7_Global_Softness_ev	0.20292207792207792
PM7_Chemical_Potential_ev	-4.098
PM7_Electronigativity_ev	4.098
PM7_Back_Donation_Energy_ev	-1.232
PM7_Electrophilicity_ev	1.7038965097402596
OPENEYE_Name	2,2,6,6-tetramethylpiperidin-4-one
SMILES	C1(=O)CC(NC(C1)(C)C)(C)C
Canonical_SMILES	O=C1CC(C)(C)NC(C1)(C)C
InChI	1/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3
InChI_3D	1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3
AuxInfo	1/0/N:6,7,8,9,2,3,1,4,5,10,11/E:(1,2,3,4)(5,6)(8,9)/rA:28nCCCCCCCCCNOHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;
Duplicates	ChEBI177813_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177813_p0.sdf