CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32849_s0 (10411)

Formula C₉H₁₈NO

MW 156.25

InChIKey XIRRFKUIGOYGBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.3566

PSA 23.47

MR 50.8795

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.0057

PM7_Total_Energy_ev -1827.79674

PM7_Electronic_Energy_ev -11458.15618

PM7_Dipole_Debye 8.43126

PM7_Point_Group C2

PM7_HOMO_Energy_ev -0.478

PM7_LUMO_Energy_ev 7.428

PM7_COSMO_Area_square_ang 196.57

PM7_COSMO_Volue_cubic_ang 224.44

PM7_Electron_Affinity_ev -7.428

PM7_Ionization_Energy_ev 0.478

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev 3.475

PM7_Electronigativity_ev -3.475

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 1.5274000758917279

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

SMILES C1CC(N(C(C1)(C)C)[O-])(C)C

Canonical_SMILES ON1C(C)(C)CCCC1(C)C

InChI 1/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3/q-1

InChI_3D 1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3

AuxInfo 1/0/N:6,7,8,9,1,2,3,4,5,10,11/E:(1,2,3,4)(6,7)(8,9)/CRV:11-1/rA:29nCCCCCCCCCNO-HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4;s5;s5;s4s5;s10;s1;s1;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;.321,-.3833,0;-.321,-.3833,0;-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 ChEBI32849_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32849_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32849_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32849_s0.sdf

Formula	C₉H₁₈NO
MW	156.25
InChIKey	XIRRFKUIGOYGBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.3566
PSA	23.47
MR	50.8795
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.0057
PM7_Total_Energy_ev	-1827.79674
PM7_Electronic_Energy_ev	-11458.15618
PM7_Dipole_Debye	8.43126
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-0.478
PM7_LUMO_Energy_ev	7.428
PM7_COSMO_Area_square_ang	196.57
PM7_COSMO_Volue_cubic_ang	224.44
PM7_Electron_Affinity_ev	-7.428
PM7_Ionization_Energy_ev	0.478
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	3.475
PM7_Electronigativity_ev	-3.475
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	1.5274000758917279
OPENEYE_Name	2,2,6,6-tetramethyl-1-oxido-piperidine
SMILES	C1CC(N(C(C1)(C)C)[O-])(C)C
Canonical_SMILES	ON1C(C)(C)CCCC1(C)C
InChI	1/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3/q-1
InChI_3D	1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3
AuxInfo	1/0/N:6,7,8,9,1,2,3,4,5,10,11/E:(1,2,3,4)(6,7)(8,9)/CRV:11-1/rA:29nCCCCCCCCCNO-HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4;s5;s5;s4s5;s10;s1;s1;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;.321,-.3833,0;-.321,-.3833,0;-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	ChEBI32849_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32849_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32849_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32849_s0.sdf