CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109458_m2 (10157)

Formula C₂₁H₄₆N

MW 312.6

InChIKey PDSVZUAJOIQXRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 18

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 8.89

logP 6.9541

PSA 0

MR 105.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.33256

PM7_Total_Energy_ev -3382.34742

PM7_Electronic_Energy_ev -26724.3636

PM7_Dipole_Debye 44.67523

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.896

PM7_LUMO_Energy_ev -4.121

PM7_COSMO_Area_square_ang 464.98

PM7_COSMO_Volue_cubic_ang 494.81

PM7_Electron_Affinity_ev 4.121

PM7_Ionization_Energy_ev 11.896

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -8.0085

PM7_Electronigativity_ev 8.0085

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 8.249012508038586

OPENEYE_Name trimethyl(octadecyl)ammonium

SMILES CCCCCCCCCCCCCCCCCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCC[N+](C)(C)C

InChI 1/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1

InChI_3D 1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3,4)/CRV:22+1/rA:68nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2s3s4s21;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;s21;s21;/rC:;-17,2,0;-16,1,0;-16,3,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,2,0;-9,2,0;-10,2,0;-11,2,0;-12,2,0;-13,2,0;-14,2,0;-15,2,0;-16,2,0;.5,0,0;0,-.5,0;-.5,0,0;-17,2.5,0;-17,1.5,0;-17.5,2,0;-15.5,1,0;-16.5,1,0;-16,.5,0;-15.5,3,0;-16.5,3,0;-16,3.5,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,1.5,0;-3,2.5,0;-4,1.5,0;-4,2.5,0;-5,1.5,0;-5,2.5,0;-6,1.5,0;-6,2.5,0;-7,2.5,0;-7,1.5,0;-8,2.5,0;-8,1.5,0;-9,2.5,0;-9,1.5,0;-10,2.5,0;-10,1.5,0;-11,2.5,0;-11,1.5,0;-12,2.5,0;-12,1.5,0;-13,2.5,0;-13,1.5,0;-14,2.5,0;-14,1.5,0;-15,2.5,0;-15,1.5,0;

Duplicates CHEMBL109458_m2;CHEMBL118745_m2;CHEMBL1179998

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109458_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109458_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109458_m2.sdf

Formula	C₂₁H₄₆N
MW	312.6
InChIKey	PDSVZUAJOIQXRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	18
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	8.89
logP	6.9541
PSA	0
MR	105.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.33256
PM7_Total_Energy_ev	-3382.34742
PM7_Electronic_Energy_ev	-26724.3636
PM7_Dipole_Debye	44.67523
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.896
PM7_LUMO_Energy_ev	-4.121
PM7_COSMO_Area_square_ang	464.98
PM7_COSMO_Volue_cubic_ang	494.81
PM7_Electron_Affinity_ev	4.121
PM7_Ionization_Energy_ev	11.896
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-8.0085
PM7_Electronigativity_ev	8.0085
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	8.249012508038586
OPENEYE_Name	trimethyl(octadecyl)ammonium
SMILES	CCCCCCCCCCCCCCCCCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCC[N+](C)(C)C
InChI	1/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1
InChI_3D	1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3,4)/CRV:22+1/rA:68nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2s3s4s21;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;s21;s21;/rC:;-17,2,0;-16,1,0;-16,3,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,2,0;-9,2,0;-10,2,0;-11,2,0;-12,2,0;-13,2,0;-14,2,0;-15,2,0;-16,2,0;.5,0,0;0,-.5,0;-.5,0,0;-17,2.5,0;-17,1.5,0;-17.5,2,0;-15.5,1,0;-16.5,1,0;-16,.5,0;-15.5,3,0;-16.5,3,0;-16,3.5,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,1.5,0;-3,2.5,0;-4,1.5,0;-4,2.5,0;-5,1.5,0;-5,2.5,0;-6,1.5,0;-6,2.5,0;-7,2.5,0;-7,1.5,0;-8,2.5,0;-8,1.5,0;-9,2.5,0;-9,1.5,0;-10,2.5,0;-10,1.5,0;-11,2.5,0;-11,1.5,0;-12,2.5,0;-12,1.5,0;-13,2.5,0;-13,1.5,0;-14,2.5,0;-14,1.5,0;-15,2.5,0;-15,1.5,0;
Duplicates	CHEMBL109458_m2;CHEMBL118745_m2;CHEMBL1179998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109458_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109458_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109458_m2.sdf