CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111229_s0_p7 (12210)

Formula C₁₁H₁₉N₂O

MW 195.28

InChIKey RXGUIBOXRUERRJ-RIARZEKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 1.6485

PSA 26.03

MR 63.5827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.9537

PM7_Total_Energy_ev -2266.08491

PM7_Electronic_Energy_ev -14416.97812

PM7_Dipole_Debye 14.49742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.809

PM7_LUMO_Energy_ev -4.091

PM7_COSMO_Area_square_ang 258.98

PM7_COSMO_Volue_cubic_ang 272.15

PM7_Electron_Affinity_ev 4.091

PM7_Ionization_Energy_ev 12.809

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -8.45

PM7_Electronigativity_ev 8.45

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 8.190238586831843

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

SMILES C#CC(CC)ON=C1CC[NH+](CC1)C

Canonical_SMILES CC[C@H](O/N=C/1CC[N@H+](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/p+1/fC11H19N2O/h13H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/N:1,8,9,2,10,4,5,6,7,3,11,12,13,14/E:(6,7)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s13;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.866,-3,0;1.866,-2,0;.866,-3,0;.3221,2.3928,0;

Duplicates CHEMBL111229_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p7.sdf

Formula	C₁₁H₁₉N₂O
MW	195.28
InChIKey	RXGUIBOXRUERRJ-RIARZEKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	1.6485
PSA	26.03
MR	63.5827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.9537
PM7_Total_Energy_ev	-2266.08491
PM7_Electronic_Energy_ev	-14416.97812
PM7_Dipole_Debye	14.49742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.809
PM7_LUMO_Energy_ev	-4.091
PM7_COSMO_Area_square_ang	258.98
PM7_COSMO_Volue_cubic_ang	272.15
PM7_Electron_Affinity_ev	4.091
PM7_Ionization_Energy_ev	12.809
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-8.45
PM7_Electronigativity_ev	8.45
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	8.190238586831843
OPENEYE_Name	~{N}-[(1~{S})-1-ethylprop-2-ynoxy]-1-methyl-piperidin-1-ium-4-imine
SMILES	C#CC(CC)ON=C1CC[NH+](CC1)C
Canonical_SMILES	CC[C@H](O/N=C/1CC[N@H+](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/p+1/fC11H19N2O/h13H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/N:1,8,9,2,10,4,5,6,7,3,11,12,13,14/E:(6,7)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s13;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.866,-3,0;1.866,-2,0;.866,-3,0;.3221,2.3928,0;
Duplicates	CHEMBL111229_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111229_s0_p7.sdf