CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111120_p0 (12075)

Formula C₉H₁₄N₂O

MW 166.22

InChIKey SGPLJQITXRLGJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 5

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 1.55

logP 0.6557

PSA 24.83

MR 53.006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.82659

PM7_Total_Energy_ev -1959.02637

PM7_Electronic_Energy_ev -10921.11449

PM7_Dipole_Debye 1.85503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev 0.866

PM7_COSMO_Area_square_ang 221.58

PM7_COSMO_Volue_cubic_ang 221.86

PM7_Electron_Affinity_ev -0.866

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 9.802

PM7_Global_Hardness_ev 4.901

PM7_Global_Softness_ev 0.20403999183840033

PM7_Chemical_Potential_ev -4.035

PM7_Electronigativity_ev 4.035

PM7_Back_Donation_Energy_ev -1.22525

PM7_Electrophilicity_ev 1.6610105080595796

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

SMILES C#CCON=C1CCN(CC1)C

Canonical_SMILES CN1CCC(=NOCC#C)CC1

InChI 1/C9H14N2O/c1-3-8-12-10-9-4-6-11(2)7-5-9/h1H,4-8H2,2H3

InChI_3D 1S/C9H14N2O/c1-3-8-12-10-9-4-6-11(2)7-5-9/h1H,4-8H2,2H3

AuxInfo 1/0/N:1,8,2,4,5,6,7,9,3,10,11,12/E:(4,5)(6,7)/rA:26nCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;s2;d3;s6s7s8;s9s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.866,-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.366,-2.5,0;1.366,-2.5,0;

Duplicates CHEMBL111120_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p0.sdf

Formula	C₉H₁₄N₂O
MW	166.22
InChIKey	SGPLJQITXRLGJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	5
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	1.55
logP	0.6557
PSA	24.83
MR	53.006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.82659
PM7_Total_Energy_ev	-1959.02637
PM7_Electronic_Energy_ev	-10921.11449
PM7_Dipole_Debye	1.85503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	0.866
PM7_COSMO_Area_square_ang	221.58
PM7_COSMO_Volue_cubic_ang	221.86
PM7_Electron_Affinity_ev	-0.866
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	9.802
PM7_Global_Hardness_ev	4.901
PM7_Global_Softness_ev	0.20403999183840033
PM7_Chemical_Potential_ev	-4.035
PM7_Electronigativity_ev	4.035
PM7_Back_Donation_Energy_ev	-1.22525
PM7_Electrophilicity_ev	1.6610105080595796
OPENEYE_Name	1-methyl-~{N}-prop-2-ynoxy-piperidin-4-imine
SMILES	C#CCON=C1CCN(CC1)C
Canonical_SMILES	CN1CCC(=NOCC#C)CC1
InChI	1/C9H14N2O/c1-3-8-12-10-9-4-6-11(2)7-5-9/h1H,4-8H2,2H3
InChI_3D	1S/C9H14N2O/c1-3-8-12-10-9-4-6-11(2)7-5-9/h1H,4-8H2,2H3
AuxInfo	1/0/N:1,8,2,4,5,6,7,9,3,10,11,12/E:(4,5)(6,7)/rA:26nCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;s2;d3;s6s7s8;s9s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.866,-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.366,-2.5,0;1.366,-2.5,0;
Duplicates	CHEMBL111120_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p0.sdf