CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01851 (2089)

Formula C₁₆H₃₆N

MW 242.47

InChIKey DZLFLBLQUQXARW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 4

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 6.14

logP 5.0036

PSA 0

MR 81.4004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.7233

PM7_Total_Energy_ev -2632.68205

PM7_Electronic_Energy_ev -21929.75932

PM7_Dipole_Debye 0.00084

PM7_Point_Group S4

PM7_HOMO_Energy_ev -14.603

PM7_LUMO_Energy_ev -3.576

PM7_COSMO_Area_square_ang 345.86

PM7_COSMO_Volue_cubic_ang 382.9

PM7_Electron_Affinity_ev 3.576

PM7_Ionization_Energy_ev 14.603

PM7_Energy_Gap_ev 11.027

PM7_Global_Hardness_ev 5.5135

PM7_Global_Softness_ev 0.18137299356125872

PM7_Chemical_Potential_ev -9.0895

PM7_Electronigativity_ev 9.0895

PM7_Back_Donation_Energy_ev -1.378375

PM7_Electrophilicity_ev 7.49242860705541

OPENEYE_Name tetrabutylammonium

SMILES CCCC[N+](CCCC)(CCCC)CCCC

Canonical_SMILES CCCC[N+](CCCC)(CCCC)CCCC

InChI 1/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1

InChI_3D 1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:17+1/rA:53nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;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;/rC:;6,2,0;-2,2,0;2,6,0;1,0,0;5,2,0;-1,2,0;2,5,0;2,0,0;4,2,0;0,2,0;2,4,0;2,1,0;3,2,0;1,2,0;2,3,0;2,2,0;0,-.5,0;0,.5,0;-.5,0,0;6,2.5,0;6,1.5,0;6.5,2,0;-2,2.5,0;-2,1.5,0;-2.5,2,0;2.5,6,0;1.5,6,0;2,6.5,0;1,.5,0;1,-.5,0;5,1.5,0;5,2.5,0;-1,1.5,0;-1,2.5,0;1.5,5,0;2.5,5,0;2.5,0,0;2,-.5,0;4,1.5,0;4,2.5,0;0,2.5,0;0,1.5,0;1.5,4,0;2.5,4,0;2.5,1,0;1.5,1,0;3,1.5,0;3,2.5,0;1,1.5,0;1,2.5,0;1.5,3,0;2.5,3,0;

Duplicates DB01851

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01851.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01851.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01851.sdf

Formula	C₁₆H₃₆N
MW	242.47
InChIKey	DZLFLBLQUQXARW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	4
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	6.14
logP	5.0036
PSA	0
MR	81.4004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.7233
PM7_Total_Energy_ev	-2632.68205
PM7_Electronic_Energy_ev	-21929.75932
PM7_Dipole_Debye	0.00084
PM7_Point_Group	S4
PM7_HOMO_Energy_ev	-14.603
PM7_LUMO_Energy_ev	-3.576
PM7_COSMO_Area_square_ang	345.86
PM7_COSMO_Volue_cubic_ang	382.9
PM7_Electron_Affinity_ev	3.576
PM7_Ionization_Energy_ev	14.603
PM7_Energy_Gap_ev	11.027
PM7_Global_Hardness_ev	5.5135
PM7_Global_Softness_ev	0.18137299356125872
PM7_Chemical_Potential_ev	-9.0895
PM7_Electronigativity_ev	9.0895
PM7_Back_Donation_Energy_ev	-1.378375
PM7_Electrophilicity_ev	7.49242860705541
OPENEYE_Name	tetrabutylammonium
SMILES	CCCC[N+](CCCC)(CCCC)CCCC
Canonical_SMILES	CCCC[N+](CCCC)(CCCC)CCCC
InChI	1/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1
InChI_3D	1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)/CRV:17+1/rA:53nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;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;/rC:;6,2,0;-2,2,0;2,6,0;1,0,0;5,2,0;-1,2,0;2,5,0;2,0,0;4,2,0;0,2,0;2,4,0;2,1,0;3,2,0;1,2,0;2,3,0;2,2,0;0,-.5,0;0,.5,0;-.5,0,0;6,2.5,0;6,1.5,0;6.5,2,0;-2,2.5,0;-2,1.5,0;-2.5,2,0;2.5,6,0;1.5,6,0;2,6.5,0;1,.5,0;1,-.5,0;5,1.5,0;5,2.5,0;-1,1.5,0;-1,2.5,0;1.5,5,0;2.5,5,0;2.5,0,0;2,-.5,0;4,1.5,0;4,2.5,0;0,2.5,0;0,1.5,0;1.5,4,0;2.5,4,0;2.5,1,0;1.5,1,0;3,1.5,0;3,2.5,0;1,1.5,0;1,2.5,0;1.5,3,0;2.5,3,0;
Duplicates	DB01851
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01851.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01851.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01851.sdf