CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110737_m2 (11618)

Formula C₂₂H₄₈N

MW 326.63

InChIKey ADBMSVFHVFJBFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 18

Unbranched_Chain 16

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 9.1

logP 7.3442

PSA 0

MR 110.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.61663

PM7_Total_Energy_ev -3532.44594

PM7_Electronic_Energy_ev -29610.59091

PM7_Dipole_Debye 33.7227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.014

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 467.18

PM7_COSMO_Volue_cubic_ang 510.25

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 12.014

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -7.8615

PM7_Electronigativity_ev 7.8615

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 7.441683594220349

OPENEYE_Name triethyl(hexadecyl)ammonium

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

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

InChI 1/C22H48N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4/h5-22H2,1-4H3/q+1

InChI_3D 1S/C22H48N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4/h5-22H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,19,20,21,6,7,8,9,10,11,12,13,14,15,16,17,18,22,23/E:(2,3,4)(6,7,8)/CRV:23+1/rA:71nCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;s4;s18;s19s20s21s22;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;s22;s22;/rC:;-14,4,0;-12,2,0;-12,6,0;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;-9,4,0;-10,4,0;-13,4,0;-12,3,0;-12,5,0;-11,4,0;-12,4,0;.5,0,0;0,-.5,0;-.5,0,0;-14,3.5,0;-14,4.5,0;-14.5,4,0;-12.5,2,0;-11.5,2,0;-12,1.5,0;-11.5,6,0;-12.5,6,0;-12,6.5,0;-.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;-3,3.5,0;-3,4.5,0;-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;-9,4.5,0;-9,3.5,0;-10,4.5,0;-10,3.5,0;-13,3.5,0;-13,4.5,0;-11.5,3,0;-12.5,3,0;-12.5,5,0;-11.5,5,0;-11,4.5,0;-11,3.5,0;

Duplicates CHEMBL110737_m2;CHEMBL1180012

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110737_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110737_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110737_m2.sdf

Formula	C₂₂H₄₈N
MW	326.63
InChIKey	ADBMSVFHVFJBFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	18
Unbranched_Chain	16
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	9.1
logP	7.3442
PSA	0
MR	110.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.61663
PM7_Total_Energy_ev	-3532.44594
PM7_Electronic_Energy_ev	-29610.59091
PM7_Dipole_Debye	33.7227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.014
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	467.18
PM7_COSMO_Volue_cubic_ang	510.25
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	12.014
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-7.8615
PM7_Electronigativity_ev	7.8615
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	7.441683594220349
OPENEYE_Name	triethyl(hexadecyl)ammonium
SMILES	CCCCCCCCCCCCCCCC[N+](CC)(CC)CC
Canonical_SMILES	CCCCCCCCCCCCCCCC[N+](CC)(CC)CC
InChI	1/C22H48N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4/h5-22H2,1-4H3/q+1
InChI_3D	1S/C22H48N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4/h5-22H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,19,20,21,6,7,8,9,10,11,12,13,14,15,16,17,18,22,23/E:(2,3,4)(6,7,8)/CRV:23+1/rA:71nCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;s4;s18;s19s20s21s22;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;s22;s22;/rC:;-14,4,0;-12,2,0;-12,6,0;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;-9,4,0;-10,4,0;-13,4,0;-12,3,0;-12,5,0;-11,4,0;-12,4,0;.5,0,0;0,-.5,0;-.5,0,0;-14,3.5,0;-14,4.5,0;-14.5,4,0;-12.5,2,0;-11.5,2,0;-12,1.5,0;-11.5,6,0;-12.5,6,0;-12,6.5,0;-.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;-3,3.5,0;-3,4.5,0;-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;-9,4.5,0;-9,3.5,0;-10,4.5,0;-10,3.5,0;-13,3.5,0;-13,4.5,0;-11.5,3,0;-12.5,3,0;-12.5,5,0;-11.5,5,0;-11,4.5,0;-11,3.5,0;
Duplicates	CHEMBL110737_m2;CHEMBL1180012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110737_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110737_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110737_m2.sdf