CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189275_p0 (103524)

Formula C₁₃H₂₃NO₂

MW 225.33

InChIKey WPARMABOLAOINO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.3049

PSA 29.54

MR 70.189

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.56907

PM7_Total_Energy_ev -2684.24274

PM7_Electronic_Energy_ev -19307.3415

PM7_Dipole_Debye 0.90759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 267.81

PM7_COSMO_Volue_cubic_ang 309.08

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.2395

PM7_Electronigativity_ev 4.2395

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.2045088004415554

OPENEYE_Name (1,2,2,6,6-pentamethyl-4-piperidyl) prop-2-enoate

SMILES C=CC(=O)OC1CC(N(C(C1)(C)C)C)(C)C

Canonical_SMILES C=CC(=O)OC1CC(C)(C)N(C(C1)(C)C)C

InChI 1/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3

InChI_3D 1S/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3

AuxInfo 1/0/N:1,9,10,11,12,13,2,4,5,6,3,7,8,14,15,16/E:(2,3,4,5)(8,9)(12,13)/rA:39nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4s5;s4;s5;s7;s7;s8;s8;;s7s8s13;d3;s3s6;s1;s1;s2;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:1.0798,-3.9871,0;1.4227,-3.0477,0;.7807,-2.281,0;-.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;0,2.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;1.4008,-4.3704,0;.5873,-4.0734,0;1.9152,-2.9613,0;-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;0,4.2604,0;

Duplicates ChEBI189275_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p0.sdf

Formula	C₁₃H₂₃NO₂
MW	225.33
InChIKey	WPARMABOLAOINO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.3049
PSA	29.54
MR	70.189
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.56907
PM7_Total_Energy_ev	-2684.24274
PM7_Electronic_Energy_ev	-19307.3415
PM7_Dipole_Debye	0.90759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	267.81
PM7_COSMO_Volue_cubic_ang	309.08
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.2395
PM7_Electronigativity_ev	4.2395
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.2045088004415554
OPENEYE_Name	(1,2,2,6,6-pentamethyl-4-piperidyl) prop-2-enoate
SMILES	C=CC(=O)OC1CC(N(C(C1)(C)C)C)(C)C
Canonical_SMILES	C=CC(=O)OC1CC(C)(C)N(C(C1)(C)C)C
InChI	1/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3
InChI_3D	1S/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3
AuxInfo	1/0/N:1,9,10,11,12,13,2,4,5,6,3,7,8,14,15,16/E:(2,3,4,5)(8,9)(12,13)/rA:39nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4s5;s4;s5;s7;s7;s8;s8;;s7s8s13;d3;s3s6;s1;s1;s2;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:1.0798,-3.9871,0;1.4227,-3.0477,0;.7807,-2.281,0;-.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;0,2.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;1.4008,-4.3704,0;.5873,-4.0734,0;1.9152,-2.9613,0;-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;0,4.2604,0;
Duplicates	ChEBI189275_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p0.sdf