CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02779 (3047)

Formula C₁₅H₃₄N

MW 228.44

InChIKey VICYBMUVWHJEFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 12

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 5.93

logP 4.6135

PSA 0

MR 76.5934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.1816

PM7_Total_Energy_ev -2482.51905

PM7_Electronic_Energy_ev -19797.10378

PM7_Dipole_Debye 12.61444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.377

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 316.15

PM7_COSMO_Volue_cubic_ang 369.65

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 13.377

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -8.696

PM7_Electronigativity_ev 8.696

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 8.077378337961974

OPENEYE_Name dodecyl(trimethyl)ammonium

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

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

InChI 1/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1

InChI_3D 1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3,4)/CRV:16+1/rA:50nCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s4s15;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;/rC:;-11,2,0;-10,3,0;-10,1,0;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;.5,0,0;0,-.5,0;-.5,0,0;-11,1.5,0;-11,2.5,0;-11.5,2,0;-10.5,3,0;-9.5,3,0;-10,3.5,0;-9.5,1,0;-10.5,1,0;-10,.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;-4,2.5,0;-4,1.5,0;-5,2.5,0;-5,1.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;-8,2.5,0;-8,1.5,0;-9,1.5,0;-9,2.5,0;

Duplicates DB02779

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02779.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02779.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02779.sdf

Formula	C₁₅H₃₄N
MW	228.44
InChIKey	VICYBMUVWHJEFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	12
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	5.93
logP	4.6135
PSA	0
MR	76.5934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.1816
PM7_Total_Energy_ev	-2482.51905
PM7_Electronic_Energy_ev	-19797.10378
PM7_Dipole_Debye	12.61444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.377
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	316.15
PM7_COSMO_Volue_cubic_ang	369.65
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	13.377
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-8.696
PM7_Electronigativity_ev	8.696
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	8.077378337961974
OPENEYE_Name	dodecyl(trimethyl)ammonium
SMILES	CCCCCCCCCCCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCC[N+](C)(C)C
InChI	1/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1
InChI_3D	1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3,4)/CRV:16+1/rA:50nCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s4s15;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;/rC:;-11,2,0;-10,3,0;-10,1,0;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;.5,0,0;0,-.5,0;-.5,0,0;-11,1.5,0;-11,2.5,0;-11.5,2,0;-10.5,3,0;-9.5,3,0;-10,3.5,0;-9.5,1,0;-10.5,1,0;-10,.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;-4,2.5,0;-4,1.5,0;-5,2.5,0;-5,1.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;-8,2.5,0;-8,1.5,0;-9,1.5,0;-9,2.5,0;
Duplicates	DB02779
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02779.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02779.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02779.sdf