CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109120_s0_p0 (9773)

Formula C₁₀H₁₆N₂O

MW 180.25

InChIKey CEQICSPZJUIXKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

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 2.08

logP 1.0442

PSA 24.83

MR 57.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.9834

PM7_Total_Energy_ev -2109.09731

PM7_Electronic_Energy_ev -12517.35324

PM7_Dipole_Debye 2.06517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev 0.907

PM7_COSMO_Area_square_ang 239.32

PM7_COSMO_Volue_cubic_ang 244.61

PM7_Electron_Affinity_ev -0.907

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 9.822

PM7_Global_Hardness_ev 4.911

PM7_Global_Softness_ev 0.20362451639177356

PM7_Chemical_Potential_ev -4.004

PM7_Electronigativity_ev 4.004

PM7_Back_Donation_Energy_ev -1.22775

PM7_Electrophilicity_ev 1.632255752392588

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

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

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

InChI 1/C10H16N2O/c1-4-9(2)13-11-10-5-7-12(3)8-6-10/h1,9H,5-8H2,2-3H3

InChI_3D 1S/C10H16N2O/c1-4-9(2)13-11-10-5-7-12(3)8-6-10/h1,9H,5-8H2,2-3H3/t9-/m0/s1

AuxInfo 1/0/N:1,8,9,2,4,5,6,7,10,3,11,12,13/E:(5,6)(7,8)/rA:29cCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;;s2s8;d3;s6s7s9;s10s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-1.134,-2.5,0;-.134,-2.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.866,-2.5,0;0,3.0104,0;.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;1.866,-3,0;1.866,-2,0;2.366,-2.5,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.866,-3,0;

Duplicates CHEMBL109120_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109120_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109120_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109120_s0_p0.sdf

Formula	C₁₀H₁₆N₂O
MW	180.25
InChIKey	CEQICSPZJUIXKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
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	2.08
logP	1.0442
PSA	24.83
MR	57.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.9834
PM7_Total_Energy_ev	-2109.09731
PM7_Electronic_Energy_ev	-12517.35324
PM7_Dipole_Debye	2.06517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	0.907
PM7_COSMO_Area_square_ang	239.32
PM7_COSMO_Volue_cubic_ang	244.61
PM7_Electron_Affinity_ev	-0.907
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	9.822
PM7_Global_Hardness_ev	4.911
PM7_Global_Softness_ev	0.20362451639177356
PM7_Chemical_Potential_ev	-4.004
PM7_Electronigativity_ev	4.004
PM7_Back_Donation_Energy_ev	-1.22775
PM7_Electrophilicity_ev	1.632255752392588
OPENEYE_Name	1-methyl-~{N}-[(1~{S})-1-methylprop-2-ynoxy]piperidin-4-imine
SMILES	C#CC(C)ON=C1CCN(CC1)C
Canonical_SMILES	C[C@H](ON=C1CCN(CC1)C)C#C
InChI	1/C10H16N2O/c1-4-9(2)13-11-10-5-7-12(3)8-6-10/h1,9H,5-8H2,2-3H3
InChI_3D	1S/C10H16N2O/c1-4-9(2)13-11-10-5-7-12(3)8-6-10/h1,9H,5-8H2,2-3H3/t9-/m0/s1
AuxInfo	1/0/N:1,8,9,2,4,5,6,7,10,3,11,12,13/E:(5,6)(7,8)/rA:29cCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;;s2s8;d3;s6s7s9;s10s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-1.134,-2.5,0;-.134,-2.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.866,-2.5,0;0,3.0104,0;.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;1.866,-3,0;1.866,-2,0;2.366,-2.5,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.866,-3,0;
Duplicates	CHEMBL109120_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109120_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109120_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109120_s0_p0.sdf