CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110182 (10995)

Formula C₁₂H₂₀N₂O

MW 208.3

InChIKey XHWGQODFYHFJSE-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.2106

PSA 32.34

MR 66.2887

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.25684

PM7_Total_Energy_ev -2411.85485

PM7_Electronic_Energy_ev -16356.39532

PM7_Dipole_Debye 5.63713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.886

PM7_LUMO_Energy_ev 0.481

PM7_COSMO_Area_square_ang 254.82

PM7_COSMO_Volue_cubic_ang 287.28

PM7_Electron_Affinity_ev -0.481

PM7_Ionization_Energy_ev 7.886

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -3.7025

PM7_Electronigativity_ev 3.7025

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 1.638401607505677

OPENEYE_Name 1,4,4-trimethyl-~{N}-propyl-pyridine-3-carboxamide

SMILES C1=CN(C=C(C1(C)C)C(=O)NCCC)C

Canonical_SMILES CCCNC(=O)C1=CN(C)C=CC1(C)C

InChI 1/C12H20N2O/c1-5-7-13-11(15)10-9-14(4)8-6-12(10,2)3/h6,8-9H,5,7H2,1-4H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H20N2O/c1-5-7-13-11(15)10-9-14(4)8-6-12(10,2)3/h6,8-9H,5,7H2,1-4H3,(H,13,15)

AuxInfo 1/1/N:9,7,8,10,11,1,12,2,3,4,5,6,14,13,15/E:(2,3)/F:m/E:m/rA:35nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1s4;s6;s6;;;s9;s11;s2s3s10;s5s12;d5;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;;.642,-.7667,0;-1.1236,-1.3417,0;5.8444,-1.3847,0;0,3.0104,0;4.9791,-.8835,0;4.1138,-.3822,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-1.4446,-1.725,0;6.095,-.9521,0;5.5938,-1.8174,0;6.2771,-1.6354,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.7285,-1.3161,0;5.2298,-.4508,0;3.8632,-.8149,0;4.3645,.0504,0;3.2492,.619,0;

Duplicates CHEMBL110182

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110182.sdf

Formula	C₁₂H₂₀N₂O
MW	208.3
InChIKey	XHWGQODFYHFJSE-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.2106
PSA	32.34
MR	66.2887
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.25684
PM7_Total_Energy_ev	-2411.85485
PM7_Electronic_Energy_ev	-16356.39532
PM7_Dipole_Debye	5.63713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.886
PM7_LUMO_Energy_ev	0.481
PM7_COSMO_Area_square_ang	254.82
PM7_COSMO_Volue_cubic_ang	287.28
PM7_Electron_Affinity_ev	-0.481
PM7_Ionization_Energy_ev	7.886
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-3.7025
PM7_Electronigativity_ev	3.7025
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	1.638401607505677
OPENEYE_Name	1,4,4-trimethyl-~{N}-propyl-pyridine-3-carboxamide
SMILES	C1=CN(C=C(C1(C)C)C(=O)NCCC)C
Canonical_SMILES	CCCNC(=O)C1=CN(C)C=CC1(C)C
InChI	1/C12H20N2O/c1-5-7-13-11(15)10-9-14(4)8-6-12(10,2)3/h6,8-9H,5,7H2,1-4H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H20N2O/c1-5-7-13-11(15)10-9-14(4)8-6-12(10,2)3/h6,8-9H,5,7H2,1-4H3,(H,13,15)
AuxInfo	1/1/N:9,7,8,10,11,1,12,2,3,4,5,6,14,13,15/E:(2,3)/F:m/E:m/rA:35nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1s4;s6;s6;;;s9;s11;s2s3s10;s5s12;d5;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;;.642,-.7667,0;-1.1236,-1.3417,0;5.8444,-1.3847,0;0,3.0104,0;4.9791,-.8835,0;4.1138,-.3822,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-1.4446,-1.725,0;6.095,-.9521,0;5.5938,-1.8174,0;6.2771,-1.6354,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.7285,-1.3161,0;5.2298,-.4508,0;3.8632,-.8149,0;4.3645,.0504,0;3.2492,.619,0;
Duplicates	CHEMBL110182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110182.sdf