CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182655_p0 (97674)

Formula C₁₁H₂₃NO₂

MW 201.31

InChIKey STEYNUVPFMIUOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 0.9305

PSA 43.7

MR 62.0876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.55681

PM7_Total_Energy_ev -2438.83662

PM7_Electronic_Energy_ev -17113.64794

PM7_Dipole_Debye 2.53517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.153

PM7_LUMO_Energy_ev 2.232

PM7_COSMO_Area_square_ang 234.95

PM7_COSMO_Volue_cubic_ang 280.85

PM7_Electron_Affinity_ev -2.232

PM7_Ionization_Energy_ev 8.153

PM7_Energy_Gap_ev 10.385

PM7_Global_Hardness_ev 5.1925

PM7_Global_Softness_ev 0.19258545979778527

PM7_Chemical_Potential_ev -2.9605

PM7_Electronigativity_ev 2.9605

PM7_Back_Donation_Energy_ev -1.298125

PM7_Electrophilicity_ev 0.8439634328358209

OPENEYE_Name 1-(2-hydroxyethyl)-2,2,6,6-tetramethyl-piperidin-4-ol

SMILES C1C(CC(N(C1(C)C)CCO)(C)C)O

Canonical_SMILES OCCN1C(C)(C)CC(CC1(C)C)O

InChI 1/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

InChI_3D 1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

AuxInfo 1/0/N:6,7,8,9,10,11,1,2,3,4,5,12,14,13/E:(1,2,3,4)(7,8)(10,11)/rA:37nCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;;s10;s4s5s10;s3;s11;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.2132,2.441,0;1.2132,2.441,0;2.5903,1.1954,0;0,3.7604,0;0,4.7604,0;0,2.0104,0;1.1236,-1.3417,0;0,5.7604,0;-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;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;.5,3.7604,0;-.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;.9521,-1.8113,0;-.433,6.0104,0;

Duplicates ChEBI182655_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182655_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182655_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182655_p0.sdf

Formula	C₁₁H₂₃NO₂
MW	201.31
InChIKey	STEYNUVPFMIUOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	0.9305
PSA	43.7
MR	62.0876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.55681
PM7_Total_Energy_ev	-2438.83662
PM7_Electronic_Energy_ev	-17113.64794
PM7_Dipole_Debye	2.53517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.153
PM7_LUMO_Energy_ev	2.232
PM7_COSMO_Area_square_ang	234.95
PM7_COSMO_Volue_cubic_ang	280.85
PM7_Electron_Affinity_ev	-2.232
PM7_Ionization_Energy_ev	8.153
PM7_Energy_Gap_ev	10.385
PM7_Global_Hardness_ev	5.1925
PM7_Global_Softness_ev	0.19258545979778527
PM7_Chemical_Potential_ev	-2.9605
PM7_Electronigativity_ev	2.9605
PM7_Back_Donation_Energy_ev	-1.298125
PM7_Electrophilicity_ev	0.8439634328358209
OPENEYE_Name	1-(2-hydroxyethyl)-2,2,6,6-tetramethyl-piperidin-4-ol
SMILES	C1C(CC(N(C1(C)C)CCO)(C)C)O
Canonical_SMILES	OCCN1C(C)(C)CC(CC1(C)C)O
InChI	1/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3
InChI_3D	1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3
AuxInfo	1/0/N:6,7,8,9,10,11,1,2,3,4,5,12,14,13/E:(1,2,3,4)(7,8)(10,11)/rA:37nCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;;s10;s4s5s10;s3;s11;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.2132,2.441,0;1.2132,2.441,0;2.5903,1.1954,0;0,3.7604,0;0,4.7604,0;0,2.0104,0;1.1236,-1.3417,0;0,5.7604,0;-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;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;.5,3.7604,0;-.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;.9521,-1.8113,0;-.433,6.0104,0;
Duplicates	ChEBI182655_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182655_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182655_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182655_p0.sdf