CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111229_s0_p0 (12209)

Formula C₁₁H₁₈N₂O

MW 194.28

InChIKey RXGUIBOXRUERRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 1.4343

PSA 24.83

MR 62.62

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.11772

PM7_Total_Energy_ev -2259.0442

PM7_Electronic_Energy_ev -14052.41268

PM7_Dipole_Debye 2.07906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev 0.901

PM7_COSMO_Area_square_ang 257.21

PM7_COSMO_Volue_cubic_ang 266.11

PM7_Electron_Affinity_ev -0.901

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 9.82

PM7_Global_Hardness_ev 4.91

PM7_Global_Softness_ev 0.20366598778004075

PM7_Chemical_Potential_ev -4.009

PM7_Electronigativity_ev 4.009

PM7_Back_Donation_Energy_ev -1.2275

PM7_Electrophilicity_ev 1.6366681262729124

OPENEYE_Name ~{N}-[(1~{S})-1-ethylprop-2-ynoxy]-1-methyl-piperidin-4-imine

SMILES C#CC(CC)ON=C1CCN(CC1)C

Canonical_SMILES CC[C@H](ON=C1CCN(CC1)C)C#C

InChI 1/C11H18N2O/c1-4-11(5-2)14-12-10-6-8-13(3)9-7-10/h1,11H,5-9H2,2-3H3

InChI_3D 1S/C11H18N2O/c1-4-11(5-2)14-12-10-6-8-13(3)9-7-10/h1,11H,5-9H2,2-3H3/t11-/m1/s1

AuxInfo 1/0/N:1,8,9,2,10,4,5,6,7,3,11,12,13,14/E:(6,7)(8,9)/rA:32cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;;s8;s2s10;d3;s6s7s9;s11s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-1.134,-2.5,0;-.134,-2.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.866,-2.5,0;0,3.0104,0;1.866,-2.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-1.634,-2.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.866,-2,0;2.866,-3,0;3.366,-2.5,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.866,-3,0;1.866,-2,0;.866,-3,0;

Duplicates CHEMBL111229_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p0.sdf

Formula	C₁₁H₁₈N₂O
MW	194.28
InChIKey	RXGUIBOXRUERRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	1.4343
PSA	24.83
MR	62.62
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.11772
PM7_Total_Energy_ev	-2259.0442
PM7_Electronic_Energy_ev	-14052.41268
PM7_Dipole_Debye	2.07906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	0.901
PM7_COSMO_Area_square_ang	257.21
PM7_COSMO_Volue_cubic_ang	266.11
PM7_Electron_Affinity_ev	-0.901
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	9.82
PM7_Global_Hardness_ev	4.91
PM7_Global_Softness_ev	0.20366598778004075
PM7_Chemical_Potential_ev	-4.009
PM7_Electronigativity_ev	4.009
PM7_Back_Donation_Energy_ev	-1.2275
PM7_Electrophilicity_ev	1.6366681262729124
OPENEYE_Name	~{N}-[(1~{S})-1-ethylprop-2-ynoxy]-1-methyl-piperidin-4-imine
SMILES	C#CC(CC)ON=C1CCN(CC1)C
Canonical_SMILES	CC[C@H](ON=C1CCN(CC1)C)C#C
InChI	1/C11H18N2O/c1-4-11(5-2)14-12-10-6-8-13(3)9-7-10/h1,11H,5-9H2,2-3H3
InChI_3D	1S/C11H18N2O/c1-4-11(5-2)14-12-10-6-8-13(3)9-7-10/h1,11H,5-9H2,2-3H3/t11-/m1/s1
AuxInfo	1/0/N:1,8,9,2,10,4,5,6,7,3,11,12,13,14/E:(6,7)(8,9)/rA:32cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;;s8;s2s10;d3;s6s7s9;s11s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-1.134,-2.5,0;-.134,-2.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.866,-2.5,0;0,3.0104,0;1.866,-2.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-1.634,-2.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.866,-2,0;2.866,-3,0;3.366,-2.5,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.866,-3,0;1.866,-2,0;.866,-3,0;
Duplicates	CHEMBL111229_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p0.sdf