CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01245 (1467)

Formula C₁₆H₃₈N₂

MW 258.49

InChIKey MTCUAOILFDZKCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 3.5196

PSA 0

MR 83.7748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 264.71024

PM7_Total_Energy_ev -2837.53119

PM7_Electronic_Energy_ev -21679.44797

PM7_Dipole_Debye 0.05167

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -15.541

PM7_LUMO_Energy_ev -5.273

PM7_COSMO_Area_square_ang 373.26

PM7_COSMO_Volue_cubic_ang 408.45

PM7_Electron_Affinity_ev 5.273

PM7_Ionization_Energy_ev 15.541

PM7_Energy_Gap_ev 10.268

PM7_Global_Hardness_ev 5.134

PM7_Global_Softness_ev 0.19477989871445267

PM7_Chemical_Potential_ev -10.407

PM7_Electronigativity_ev 10.407

PM7_Back_Donation_Energy_ev -1.2835

PM7_Electrophilicity_ev 10.547881671211531

OPENEYE_Name trimethyl-[10-(trimethylammonio)decyl]ammonium

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

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

InChI 1/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

InChI_3D 1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:17+1,18+1/rA:56nCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s3s15;s4s5s6s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-1,1,0;1,1,0;-7,6,0;-6,7,0;-6,5,0;0,6,0;-1,6,0;0,5,0;-2,6,0;0,4,0;-3,6,0;0,3,0;-4,6,0;0,2,0;-5,6,0;0,1,0;-6,6,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-7,5.5,0;-7,6.5,0;-7.5,6,0;-6.5,7,0;-6,7.5,0;-5.5,7,0;-5.5,5,0;-6.5,5,0;-6,4.5,0;.5,6,0;0,6.5,0;-1,5.5,0;-1,6.5,0;.5,5,0;-.5,5,0;-2,5.5,0;-2,6.5,0;.5,4,0;-.5,4,0;-3,5.5,0;-3,6.5,0;.5,3,0;-.5,3,0;-4,5.5,0;-4,6.5,0;.5,2,0;-.5,2,0;-5,5.5,0;-5,6.5,0;

Duplicates DB01245

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01245.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01245.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01245.sdf

Formula	C₁₆H₃₈N₂
MW	258.49
InChIKey	MTCUAOILFDZKCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	3.5196
PSA	0
MR	83.7748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	264.71024
PM7_Total_Energy_ev	-2837.53119
PM7_Electronic_Energy_ev	-21679.44797
PM7_Dipole_Debye	0.05167
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-15.541
PM7_LUMO_Energy_ev	-5.273
PM7_COSMO_Area_square_ang	373.26
PM7_COSMO_Volue_cubic_ang	408.45
PM7_Electron_Affinity_ev	5.273
PM7_Ionization_Energy_ev	15.541
PM7_Energy_Gap_ev	10.268
PM7_Global_Hardness_ev	5.134
PM7_Global_Softness_ev	0.19477989871445267
PM7_Chemical_Potential_ev	-10.407
PM7_Electronigativity_ev	10.407
PM7_Back_Donation_Energy_ev	-1.2835
PM7_Electrophilicity_ev	10.547881671211531
OPENEYE_Name	trimethyl-[10-(trimethylammonio)decyl]ammonium
SMILES	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Canonical_SMILES	C[N+](CCCCCCCCCC[N+](C)(C)C)(C)C
InChI	1/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
InChI_3D	1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:17+1,18+1/rA:56nCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s3s15;s4s5s6s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-1,1,0;1,1,0;-7,6,0;-6,7,0;-6,5,0;0,6,0;-1,6,0;0,5,0;-2,6,0;0,4,0;-3,6,0;0,3,0;-4,6,0;0,2,0;-5,6,0;0,1,0;-6,6,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-7,5.5,0;-7,6.5,0;-7.5,6,0;-6.5,7,0;-6,7.5,0;-5.5,7,0;-5.5,5,0;-6.5,5,0;-6,4.5,0;.5,6,0;0,6.5,0;-1,5.5,0;-1,6.5,0;.5,5,0;-.5,5,0;-2,5.5,0;-2,6.5,0;.5,4,0;-.5,4,0;-3,5.5,0;-3,6.5,0;.5,3,0;-.5,3,0;-4,5.5,0;-4,6.5,0;.5,2,0;-.5,2,0;-5,5.5,0;-5,6.5,0;
Duplicates	DB01245
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01245.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01245.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01245.sdf