CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13970 (11736)

Formula C₁₈H₄₀N

MW 270.52

InChIKey MELGLHXCBHKVJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 8

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 7.32

logP 5.7838

PSA 0

MR 91.0144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.58119

PM7_Total_Energy_ev -2932.54849

PM7_Electronic_Energy_ev -23157.68842

PM7_Dipole_Debye 9.32644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.069

PM7_LUMO_Energy_ev -3.88

PM7_COSMO_Area_square_ang 399.47

PM7_COSMO_Volue_cubic_ang 426.4

PM7_Electron_Affinity_ev 3.88

PM7_Ionization_Energy_ev 13.069

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -8.4745

PM7_Electronigativity_ev 8.4745

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 7.8155566710196975

OPENEYE_Name dimethyl(dioctyl)ammonium

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

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

InChI 1/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1

InChI_3D 1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/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/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:19+1/rA:59nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3s4s17s18;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;/rC:;-5,-5,0;-5,4,0;-6,3,0;0,1,0;-5,-4,0;0,2,0;-5,-3,0;0,3,0;-5,-2,0;-1,3,0;-5,-1,0;-2,3,0;-5,0,0;-3,3,0;-5,1,0;-4,3,0;-5,2,0;-5,3,0;.5,0,0;0,-.5,0;-.5,0,0;-5.5,-5,0;-4.5,-5,0;-5,-5.5,0;-4.5,4,0;-5.5,4,0;-5,4.5,0;-6,3.5,0;-6,2.5,0;-6.5,3,0;-.5,1,0;.5,1,0;-4.5,-4,0;-5.5,-4,0;-.5,2,0;.5,2,0;-4.5,-3,0;-5.5,-3,0;0,3.5,0;.5,3,0;-4.5,-2,0;-5.5,-2,0;-1,2.5,0;-1,3.5,0;-4.5,-1,0;-5.5,-1,0;-2,3.5,0;-2,2.5,0;-4.5,0,0;-5.5,0,0;-3,3.5,0;-3,2.5,0;-4.5,1,0;-5.5,1,0;-4,3.5,0;-4,2.5,0;-4.5,2,0;-5.5,2,0;

Duplicates DB13970

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13970.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13970.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13970.sdf

Formula	C₁₈H₄₀N
MW	270.52
InChIKey	MELGLHXCBHKVJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	8
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	7.32
logP	5.7838
PSA	0
MR	91.0144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.58119
PM7_Total_Energy_ev	-2932.54849
PM7_Electronic_Energy_ev	-23157.68842
PM7_Dipole_Debye	9.32644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.069
PM7_LUMO_Energy_ev	-3.88
PM7_COSMO_Area_square_ang	399.47
PM7_COSMO_Volue_cubic_ang	426.4
PM7_Electron_Affinity_ev	3.88
PM7_Ionization_Energy_ev	13.069
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-8.4745
PM7_Electronigativity_ev	8.4745
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	7.8155566710196975
OPENEYE_Name	dimethyl(dioctyl)ammonium
SMILES	CCCCCCCC[N+](C)(C)CCCCCCCC
Canonical_SMILES	CCCCCCCC[N+](CCCCCCCC)(C)C
InChI	1/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1
InChI_3D	1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/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/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:19+1/rA:59nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3s4s17s18;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;/rC:;-5,-5,0;-5,4,0;-6,3,0;0,1,0;-5,-4,0;0,2,0;-5,-3,0;0,3,0;-5,-2,0;-1,3,0;-5,-1,0;-2,3,0;-5,0,0;-3,3,0;-5,1,0;-4,3,0;-5,2,0;-5,3,0;.5,0,0;0,-.5,0;-.5,0,0;-5.5,-5,0;-4.5,-5,0;-5,-5.5,0;-4.5,4,0;-5.5,4,0;-5,4.5,0;-6,3.5,0;-6,2.5,0;-6.5,3,0;-.5,1,0;.5,1,0;-4.5,-4,0;-5.5,-4,0;-.5,2,0;.5,2,0;-4.5,-3,0;-5.5,-3,0;0,3.5,0;.5,3,0;-4.5,-2,0;-5.5,-2,0;-1,2.5,0;-1,3.5,0;-4.5,-1,0;-5.5,-1,0;-2,3.5,0;-2,2.5,0;-4.5,0,0;-5.5,0,0;-3,3.5,0;-3,2.5,0;-4.5,1,0;-5.5,1,0;-4,3.5,0;-4,2.5,0;-4.5,2,0;-5.5,2,0;
Duplicates	DB13970
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13970.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13970.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13970.sdf