CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109566_m2 (10289)

Formula C₁₉H₄₂N

MW 284.55

InChIKey UOBWYWBNUXIGND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.81

logP 6.1739

PSA 0

MR 95.8214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.25146

PM7_Total_Energy_ev -3082.48773

PM7_Electronic_Energy_ev -24199.54176

PM7_Dipole_Debye 29.24052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.173

PM7_LUMO_Energy_ev -3.935

PM7_COSMO_Area_square_ang 419.88

PM7_COSMO_Volue_cubic_ang 449.99

PM7_Electron_Affinity_ev 3.935

PM7_Ionization_Energy_ev 12.173

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -8.054

PM7_Electronigativity_ev 8.054

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 7.874109735372663

OPENEYE_Name dimethyl-propyl-tetradecyl-ammonium

SMILES CCCCCCCCCCCCCC[N+](C)(C)CCC

Canonical_SMILES CCCCCCCCCCCCCC[N+](CCC)(C)C

InChI 1/C19H42N/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-20(3,4)18-6-2/h5-19H2,1-4H3/q+1

InChI_3D 1S/C19H42N/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-20(3,4)18-6-2/h5-19H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(3,4)/CRV:20+1/rA:62nCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6;s17;s3s4s18s19;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;7,10,0;8,7,0;7,6,0;0,1,0;7,9,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;1,7,0;2,7,0;3,7,0;4,7,0;5,7,0;7,8,0;6,7,0;7,7,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,10,0;7.5,10,0;7,10.5,0;8,7.5,0;8,6.5,0;8.5,7,0;7.5,6,0;6.5,6,0;7,5.5,0;-.5,1,0;.5,1,0;7.5,9,0;6.5,9,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;0,7.5,0;-.5,7,0;1,6.5,0;1,7.5,0;2,6.5,0;2,7.5,0;3,6.5,0;3,7.5,0;4,7.5,0;4,6.5,0;5,7.5,0;5,6.5,0;7.5,8,0;6.5,8,0;6,7.5,0;6,6.5,0;

Duplicates CHEMBL109566_m2;CHEMBL1180000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109566_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109566_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109566_m2.sdf

Formula	C₁₉H₄₂N
MW	284.55
InChIKey	UOBWYWBNUXIGND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.81
logP	6.1739
PSA	0
MR	95.8214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.25146
PM7_Total_Energy_ev	-3082.48773
PM7_Electronic_Energy_ev	-24199.54176
PM7_Dipole_Debye	29.24052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.173
PM7_LUMO_Energy_ev	-3.935
PM7_COSMO_Area_square_ang	419.88
PM7_COSMO_Volue_cubic_ang	449.99
PM7_Electron_Affinity_ev	3.935
PM7_Ionization_Energy_ev	12.173
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-8.054
PM7_Electronigativity_ev	8.054
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	7.874109735372663
OPENEYE_Name	dimethyl-propyl-tetradecyl-ammonium
SMILES	CCCCCCCCCCCCCC[N+](C)(C)CCC
Canonical_SMILES	CCCCCCCCCCCCCC[N+](CCC)(C)C
InChI	1/C19H42N/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-20(3,4)18-6-2/h5-19H2,1-4H3/q+1
InChI_3D	1S/C19H42N/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-20(3,4)18-6-2/h5-19H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(3,4)/CRV:20+1/rA:62nCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6;s17;s3s4s18s19;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;7,10,0;8,7,0;7,6,0;0,1,0;7,9,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;1,7,0;2,7,0;3,7,0;4,7,0;5,7,0;7,8,0;6,7,0;7,7,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,10,0;7.5,10,0;7,10.5,0;8,7.5,0;8,6.5,0;8.5,7,0;7.5,6,0;6.5,6,0;7,5.5,0;-.5,1,0;.5,1,0;7.5,9,0;6.5,9,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;0,7.5,0;-.5,7,0;1,6.5,0;1,7.5,0;2,6.5,0;2,7.5,0;3,6.5,0;3,7.5,0;4,7.5,0;4,6.5,0;5,7.5,0;5,6.5,0;7.5,8,0;6.5,8,0;6,7.5,0;6,6.5,0;
Duplicates	CHEMBL109566_m2;CHEMBL1180000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109566_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109566_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109566_m2.sdf