CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15887 (12642)

Formula C₅H₁₃FN

MW 106.16

InChIKey WOAGQHQTBSCFJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 0.62

logP 0.6621

PSA 0

MR 28.5744

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.0323

PM7_Total_Energy_ev -1434.47874

PM7_Electronic_Energy_ev -6335.48316

PM7_Dipole_Debye 5.81097

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.788

PM7_LUMO_Energy_ev -4.632

PM7_COSMO_Area_square_ang 153.16

PM7_COSMO_Volue_cubic_ang 153.85

PM7_Electron_Affinity_ev 4.632

PM7_Ionization_Energy_ev 16.788

PM7_Energy_Gap_ev 12.156

PM7_Global_Hardness_ev 6.078

PM7_Global_Softness_ev 0.16452780519907864

PM7_Chemical_Potential_ev -10.71

PM7_Electronigativity_ev 10.71

PM7_Back_Donation_Energy_ev -1.5195

PM7_Electrophilicity_ev 9.43600691016782

OPENEYE_Name 2-fluoroethyl(trimethyl)ammonium

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

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

InChI 1/C5H13FN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1

InChI_3D 1S/C5H13FN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,5,4,7,6/E:(1,2,3)/CRV:7+1/rA:20nCCCCCN+FHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.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;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;

Duplicates DB15887

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15887.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15887.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15887.sdf

Formula	C₅H₁₃FN
MW	106.16
InChIKey	WOAGQHQTBSCFJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	0.62
logP	0.6621
PSA	0
MR	28.5744
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.0323
PM7_Total_Energy_ev	-1434.47874
PM7_Electronic_Energy_ev	-6335.48316
PM7_Dipole_Debye	5.81097
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.788
PM7_LUMO_Energy_ev	-4.632
PM7_COSMO_Area_square_ang	153.16
PM7_COSMO_Volue_cubic_ang	153.85
PM7_Electron_Affinity_ev	4.632
PM7_Ionization_Energy_ev	16.788
PM7_Energy_Gap_ev	12.156
PM7_Global_Hardness_ev	6.078
PM7_Global_Softness_ev	0.16452780519907864
PM7_Chemical_Potential_ev	-10.71
PM7_Electronigativity_ev	10.71
PM7_Back_Donation_Energy_ev	-1.5195
PM7_Electrophilicity_ev	9.43600691016782
OPENEYE_Name	2-fluoroethyl(trimethyl)ammonium
SMILES	C[N+](C)(C)CCF
Canonical_SMILES	FCC[N+](C)(C)C
InChI	1/C5H13FN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1
InChI_3D	1S/C5H13FN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,5,4,7,6/E:(1,2,3)/CRV:7+1/rA:20nCCCCCN+FHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.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;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;
Duplicates	DB15887
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15887.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15887.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15887.sdf