CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111615_p0 (12667)

Formula C₇H₁₄N₂O

MW 142.2

InChIKey WVMYKOKEHJOIDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 3

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 1.15

logP 0.6523

PSA 24.83

MR 45.23

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.38642

PM7_Total_Energy_ev -1715.02404

PM7_Electronic_Energy_ev -9201.59112

PM7_Dipole_Debye 1.74362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev 1

PM7_COSMO_Area_square_ang 189.29

PM7_COSMO_Volue_cubic_ang 187.88

PM7_Electron_Affinity_ev -1

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 9.878

PM7_Global_Hardness_ev 4.939

PM7_Global_Softness_ev 0.2024701356549909

PM7_Chemical_Potential_ev -3.939

PM7_Electronigativity_ev 3.939

PM7_Back_Donation_Energy_ev -1.23475

PM7_Electrophilicity_ev 1.5707350678274954

OPENEYE_Name ~{N}-methoxy-1-methyl-piperidin-4-imine

SMILES C1(=NOC)CCN(CC1)C

Canonical_SMILES CON=C1CCN(CC1)C

InChI 1/C7H14N2O/c1-9-5-3-7(4-6-9)8-10-2/h3-6H2,1-2H3

InChI_3D 1S/C7H14N2O/c1-9-5-3-7(4-6-9)8-10-2/h3-6H2,1-2H3

AuxInfo 1/0/N:6,7,2,3,4,5,1,8,9,10/E:(3,4)(5,6)/rA:24nCCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;d1;s4s5s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;1.7321,-1.75,0;0,-1.75,0;0,2.0104,0;.866,-2.25,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;

Duplicates CHEMBL111615_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p0.sdf

Formula	C₇H₁₄N₂O
MW	142.2
InChIKey	WVMYKOKEHJOIDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	3
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	1.15
logP	0.6523
PSA	24.83
MR	45.23
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.38642
PM7_Total_Energy_ev	-1715.02404
PM7_Electronic_Energy_ev	-9201.59112
PM7_Dipole_Debye	1.74362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	1
PM7_COSMO_Area_square_ang	189.29
PM7_COSMO_Volue_cubic_ang	187.88
PM7_Electron_Affinity_ev	-1
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	9.878
PM7_Global_Hardness_ev	4.939
PM7_Global_Softness_ev	0.2024701356549909
PM7_Chemical_Potential_ev	-3.939
PM7_Electronigativity_ev	3.939
PM7_Back_Donation_Energy_ev	-1.23475
PM7_Electrophilicity_ev	1.5707350678274954
OPENEYE_Name	~{N}-methoxy-1-methyl-piperidin-4-imine
SMILES	C1(=NOC)CCN(CC1)C
Canonical_SMILES	CON=C1CCN(CC1)C
InChI	1/C7H14N2O/c1-9-5-3-7(4-6-9)8-10-2/h3-6H2,1-2H3
InChI_3D	1S/C7H14N2O/c1-9-5-3-7(4-6-9)8-10-2/h3-6H2,1-2H3
AuxInfo	1/0/N:6,7,2,3,4,5,1,8,9,10/E:(3,4)(5,6)/rA:24nCCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;d1;s4s5s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;1.7321,-1.75,0;0,-1.75,0;0,2.0104,0;.866,-2.25,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;
Duplicates	CHEMBL111615_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p0.sdf