CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109647_p0 (10378)

Formula C₁₁H₁₈N₂O

MW 194.28

InChIKey QOIDWPGIOMVOIY-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 3

Unbranched_Chain 7

Chiral_Centers 0

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 2.49

logP 1.4359

PSA 24.83

MR 62.62

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.74381

PM7_Total_Energy_ev -2259.17431

PM7_Electronic_Energy_ev -13565.88007

PM7_Dipole_Debye 2.03976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev 0.973

PM7_COSMO_Area_square_ang 262.2

PM7_COSMO_Volue_cubic_ang 260.24

PM7_Electron_Affinity_ev -0.973

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 9.85

PM7_Global_Hardness_ev 4.925

PM7_Global_Softness_ev 0.20304568527918782

PM7_Chemical_Potential_ev -3.952

PM7_Electronigativity_ev 3.952

PM7_Back_Donation_Energy_ev -1.23125

PM7_Electrophilicity_ev 1.58561461928934

OPENEYE_Name 1-methyl-~{N}-pent-2-ynoxy-piperidin-4-imine

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

Canonical_SMILES CCC#CCON=C1CCN(CC1)C

InChI 1/C11H18N2O/c1-3-4-5-10-14-12-11-6-8-13(2)9-7-11/h3,6-10H2,1-2H3

InChI_3D 1S/C11H18N2O/c1-3-4-5-10-14-12-11-6-8-13(2)9-7-11/h3,6-10H2,1-2H3

AuxInfo 1/0/N:8,9,10,1,2,4,5,6,7,11,3,12,13,14/E:(6,7)(8,9)/rA:32nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;;s1s8;s2;d3;s6s7s9;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-6.5,0;0,3.0104,0;.866,-5.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-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;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.366,-5.5,0;.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;

Duplicates CHEMBL109647_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p0.sdf

Formula	C₁₁H₁₈N₂O
MW	194.28
InChIKey	QOIDWPGIOMVOIY-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	3
Unbranched_Chain	7
Chiral_Centers	0
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	2.49
logP	1.4359
PSA	24.83
MR	62.62
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.74381
PM7_Total_Energy_ev	-2259.17431
PM7_Electronic_Energy_ev	-13565.88007
PM7_Dipole_Debye	2.03976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	0.973
PM7_COSMO_Area_square_ang	262.2
PM7_COSMO_Volue_cubic_ang	260.24
PM7_Electron_Affinity_ev	-0.973
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	9.85
PM7_Global_Hardness_ev	4.925
PM7_Global_Softness_ev	0.20304568527918782
PM7_Chemical_Potential_ev	-3.952
PM7_Electronigativity_ev	3.952
PM7_Back_Donation_Energy_ev	-1.23125
PM7_Electrophilicity_ev	1.58561461928934
OPENEYE_Name	1-methyl-~{N}-pent-2-ynoxy-piperidin-4-imine
SMILES	C(#CCON=C1CCN(CC1)C)CC
Canonical_SMILES	CCC#CCON=C1CCN(CC1)C
InChI	1/C11H18N2O/c1-3-4-5-10-14-12-11-6-8-13(2)9-7-11/h3,6-10H2,1-2H3
InChI_3D	1S/C11H18N2O/c1-3-4-5-10-14-12-11-6-8-13(2)9-7-11/h3,6-10H2,1-2H3
AuxInfo	1/0/N:8,9,10,1,2,4,5,6,7,11,3,12,13,14/E:(6,7)(8,9)/rA:32nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;;s1s8;s2;d3;s6s7s9;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-6.5,0;0,3.0104,0;.866,-5.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-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;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.366,-5.5,0;.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;
Duplicates	CHEMBL109647_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p0.sdf