CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04221 (4530)

Formula C₂₂H₄₈N

MW 326.63

InChIKey JGFDZZLUDWMUQH-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 10

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 9.29

logP 7.3442

PSA 0

MR 110.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.55785

PM7_Total_Energy_ev -3532.39304

PM7_Electronic_Energy_ev -29524.60265

PM7_Dipole_Debye 12.17289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.656

PM7_LUMO_Energy_ev -3.872

PM7_COSMO_Area_square_ang 479.79

PM7_COSMO_Volue_cubic_ang 513.44

PM7_Electron_Affinity_ev 3.872

PM7_Ionization_Energy_ev 12.656

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -8.264

PM7_Electronigativity_ev 8.264

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 7.7747832422586525

OPENEYE_Name didecyl(dimethyl)ammonium

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

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

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:23+1/rA:71nCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3s4s21s22;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:;-7,-7,0;-7,4,0;-8,3,0;0,1,0;-7,-6,0;0,2,0;-7,-5,0;0,3,0;-7,-4,0;-1,3,0;-7,-3,0;-2,3,0;-7,-2,0;-3,3,0;-7,-1,0;-4,3,0;-7,0,0;-5,3,0;-7,1,0;-6,3,0;-7,2,0;-7,3,0;.5,0,0;0,-.5,0;-.5,0,0;-7.5,-7,0;-6.5,-7,0;-7,-7.5,0;-6.5,4,0;-7.5,4,0;-7,4.5,0;-8,3.5,0;-8,2.5,0;-8.5,3,0;-.5,1,0;.5,1,0;-6.5,-6,0;-7.5,-6,0;-.5,2,0;.5,2,0;-6.5,-5,0;-7.5,-5,0;0,3.5,0;.5,3,0;-6.5,-4,0;-7.5,-4,0;-1,2.5,0;-1,3.5,0;-6.5,-3,0;-7.5,-3,0;-2,2.5,0;-2,3.5,0;-6.5,-2,0;-7.5,-2,0;-3,3.5,0;-3,2.5,0;-6.5,-1,0;-7.5,-1,0;-4,3.5,0;-4,2.5,0;-6.5,0,0;-7.5,0,0;-5,3.5,0;-5,2.5,0;-6.5,1,0;-7.5,1,0;-6,3.5,0;-6,2.5,0;-6.5,2,0;-7.5,2,0;

Duplicates DB04221

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04221.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04221.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04221.sdf

Formula	C₂₂H₄₈N
MW	326.63
InChIKey	JGFDZZLUDWMUQH-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	10
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	9.29
logP	7.3442
PSA	0
MR	110.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.55785
PM7_Total_Energy_ev	-3532.39304
PM7_Electronic_Energy_ev	-29524.60265
PM7_Dipole_Debye	12.17289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.656
PM7_LUMO_Energy_ev	-3.872
PM7_COSMO_Area_square_ang	479.79
PM7_COSMO_Volue_cubic_ang	513.44
PM7_Electron_Affinity_ev	3.872
PM7_Ionization_Energy_ev	12.656
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-8.264
PM7_Electronigativity_ev	8.264
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	7.7747832422586525
OPENEYE_Name	didecyl(dimethyl)ammonium
SMILES	CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC[N+](CCCCCCCCCC)(C)C
InChI	1/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1
InChI_3D	1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:23+1/rA:71nCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3s4s21s22;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:;-7,-7,0;-7,4,0;-8,3,0;0,1,0;-7,-6,0;0,2,0;-7,-5,0;0,3,0;-7,-4,0;-1,3,0;-7,-3,0;-2,3,0;-7,-2,0;-3,3,0;-7,-1,0;-4,3,0;-7,0,0;-5,3,0;-7,1,0;-6,3,0;-7,2,0;-7,3,0;.5,0,0;0,-.5,0;-.5,0,0;-7.5,-7,0;-6.5,-7,0;-7,-7.5,0;-6.5,4,0;-7.5,4,0;-7,4.5,0;-8,3.5,0;-8,2.5,0;-8.5,3,0;-.5,1,0;.5,1,0;-6.5,-6,0;-7.5,-6,0;-.5,2,0;.5,2,0;-6.5,-5,0;-7.5,-5,0;0,3.5,0;.5,3,0;-6.5,-4,0;-7.5,-4,0;-1,2.5,0;-1,3.5,0;-6.5,-3,0;-7.5,-3,0;-2,2.5,0;-2,3.5,0;-6.5,-2,0;-7.5,-2,0;-3,3.5,0;-3,2.5,0;-6.5,-1,0;-7.5,-1,0;-4,3.5,0;-4,2.5,0;-6.5,0,0;-7.5,0,0;-5,3.5,0;-5,2.5,0;-6.5,1,0;-7.5,1,0;-6,3.5,0;-6,2.5,0;-6.5,2,0;-7.5,2,0;
Duplicates	DB04221
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04221.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04221.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04221.sdf