CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109914_m2 (10692)

Formula C₂₀H₄₄N

MW 298.57

InChIKey JXCCIZBMTUFJKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 16

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 8.11

logP 6.564

PSA 0

MR 100.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.59368

PM7_Total_Energy_ev -3232.52507

PM7_Electronic_Energy_ev -26483.70697

PM7_Dipole_Debye 28.16711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.169

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 427.15

PM7_COSMO_Volue_cubic_ang 466.69

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 12.169

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -7.939

PM7_Electronigativity_ev 7.939

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 7.450085224586289

OPENEYE_Name triethyl(tetradecyl)ammonium

SMILES CCCCCCCCCCCCCC[N+](CC)(CC)CC

Canonical_SMILES CCCCCCCCCCCCCC[N+](CC)(CC)CC

InChI 1/C20H44N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21(6-2,7-3)8-4/h5-20H2,1-4H3/q+1

InChI_3D 1S/C20H44N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21(6-2,7-3)8-4/h5-20H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,17,18,19,6,7,8,9,10,11,12,13,14,15,16,20,21/E:(2,3,4)(6,7,8)/CRV:21+1/rA:65nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s3;s4;s16;s17s18s19s20;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;s20;s20;/rC:;-12,4,0;-10,2,0;-10,6,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-11,4,0;-10,3,0;-10,5,0;-9,4,0;-10,4,0;.5,0,0;0,-.5,0;-.5,0,0;-12,4.5,0;-12,3.5,0;-12.5,4,0;-10.5,2,0;-9.5,2,0;-10,1.5,0;-9.5,6,0;-10.5,6,0;-10,6.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-11,3.5,0;-11,4.5,0;-9.5,3,0;-10.5,3,0;-10.5,5,0;-9.5,5,0;-9,4.5,0;-9,3.5,0;

Duplicates CHEMBL109914_m2;CHEMBL1180006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109914_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109914_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109914_m2.sdf

Formula	C₂₀H₄₄N
MW	298.57
InChIKey	JXCCIZBMTUFJKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	16
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	8.11
logP	6.564
PSA	0
MR	100.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.59368
PM7_Total_Energy_ev	-3232.52507
PM7_Electronic_Energy_ev	-26483.70697
PM7_Dipole_Debye	28.16711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.169
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	427.15
PM7_COSMO_Volue_cubic_ang	466.69
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	12.169
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-7.939
PM7_Electronigativity_ev	7.939
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	7.450085224586289
OPENEYE_Name	triethyl(tetradecyl)ammonium
SMILES	CCCCCCCCCCCCCC[N+](CC)(CC)CC
Canonical_SMILES	CCCCCCCCCCCCCC[N+](CC)(CC)CC
InChI	1/C20H44N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21(6-2,7-3)8-4/h5-20H2,1-4H3/q+1
InChI_3D	1S/C20H44N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21(6-2,7-3)8-4/h5-20H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,17,18,19,6,7,8,9,10,11,12,13,14,15,16,20,21/E:(2,3,4)(6,7,8)/CRV:21+1/rA:65nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s3;s4;s16;s17s18s19s20;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;s20;s20;/rC:;-12,4,0;-10,2,0;-10,6,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-11,4,0;-10,3,0;-10,5,0;-9,4,0;-10,4,0;.5,0,0;0,-.5,0;-.5,0,0;-12,4.5,0;-12,3.5,0;-12.5,4,0;-10.5,2,0;-9.5,2,0;-10,1.5,0;-9.5,6,0;-10.5,6,0;-10,6.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-11,3.5,0;-11,4.5,0;-9.5,3,0;-10.5,3,0;-10.5,5,0;-9.5,5,0;-9,4.5,0;-9,3.5,0;
Duplicates	CHEMBL109914_m2;CHEMBL1180006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109914_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109914_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109914_m2.sdf