CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109985_p0 (10770)

Formula C₁₀H₁₆N₂O

MW 180.25

InChIKey LFWAHJWATVJSQS-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 4

Unbranched_Chain 6

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 1.63

logP 1.0458

PSA 24.83

MR 57.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.9092

PM7_Total_Energy_ev -2109.06139

PM7_Electronic_Energy_ev -12396.00694

PM7_Dipole_Debye 2.19883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev 0.969

PM7_COSMO_Area_square_ang 238.49

PM7_COSMO_Volue_cubic_ang 243.96

PM7_Electron_Affinity_ev -0.969

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 9.855

PM7_Global_Hardness_ev 4.9275

PM7_Global_Softness_ev 0.20294266869609334

PM7_Chemical_Potential_ev -3.9585

PM7_Electronigativity_ev 3.9585

PM7_Back_Donation_Energy_ev -1.231875

PM7_Electrophilicity_ev 1.5900276255707761

OPENEYE_Name ~{N}-but-3-ynoxy-1-methyl-piperidin-4-imine

SMILES C#CCCON=C1CCN(CC1)C

Canonical_SMILES CN1CCC(=NOCCC#C)CC1

InChI 1/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h1H,4-9H2,2H3

InChI_3D 1S/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h1H,4-9H2,2H3

AuxInfo 1/0/N:1,8,2,9,4,5,6,7,10,3,11,12,13/E:(5,6)(7,8)/rA:29nCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;s2;s9;d3;s6s7s8;s10s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:.866,-5.5,0;.866,-4.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;.866,-3.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.866,-6,0;-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;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;

Duplicates CHEMBL109985_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p0.sdf

Formula	C₁₀H₁₆N₂O
MW	180.25
InChIKey	LFWAHJWATVJSQS-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	4
Unbranched_Chain	6
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	1.63
logP	1.0458
PSA	24.83
MR	57.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.9092
PM7_Total_Energy_ev	-2109.06139
PM7_Electronic_Energy_ev	-12396.00694
PM7_Dipole_Debye	2.19883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	0.969
PM7_COSMO_Area_square_ang	238.49
PM7_COSMO_Volue_cubic_ang	243.96
PM7_Electron_Affinity_ev	-0.969
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	9.855
PM7_Global_Hardness_ev	4.9275
PM7_Global_Softness_ev	0.20294266869609334
PM7_Chemical_Potential_ev	-3.9585
PM7_Electronigativity_ev	3.9585
PM7_Back_Donation_Energy_ev	-1.231875
PM7_Electrophilicity_ev	1.5900276255707761
OPENEYE_Name	~{N}-but-3-ynoxy-1-methyl-piperidin-4-imine
SMILES	C#CCCON=C1CCN(CC1)C
Canonical_SMILES	CN1CCC(=NOCCC#C)CC1
InChI	1/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h1H,4-9H2,2H3
InChI_3D	1S/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h1H,4-9H2,2H3
AuxInfo	1/0/N:1,8,2,9,4,5,6,7,10,3,11,12,13/E:(5,6)(7,8)/rA:29nCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;s2;s9;d3;s6s7s8;s10s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:.866,-5.5,0;.866,-4.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;.866,-3.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.866,-6,0;-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;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;
Duplicates	CHEMBL109985_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p0.sdf