CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02542_p7 (2819)

Formula C₆H₁₂FNO₂

MW 149.17

InChIKey FHOARJRQRXAPOF-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -0.3228

PSA 64.94

MR 36.7439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.79991

PM7_Total_Energy_ev -2140.9432

PM7_Electronic_Energy_ev -9997.81023

PM7_Dipole_Debye 11.76762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev 0.555

PM7_COSMO_Area_square_ang 179.36

PM7_COSMO_Volue_cubic_ang 183.68

PM7_Electron_Affinity_ev -0.555

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 9.995

PM7_Global_Hardness_ev 4.9975

PM7_Global_Softness_ev 0.2001000500250125

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.249375

PM7_Electrophilicity_ev 1.9745679089544772

OPENEYE_Name (2~{S},4~{S})-2-azaniumyl-5-fluoro-4-methyl-pentanoate

SMILES C(=O)(C(CC(C)CF)[NH3+])[O-]

Canonical_SMILES FC[C@H](C[C@@H](C(=O)O)[NH3+])C

InChI 1/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/f/h8H

InChI_3D 1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,10,7,8,9/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+OO-FHHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s5;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-2.366,-2.0981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-1.067,-2.8481,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates DB02542_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p7.sdf

Formula	C₆H₁₂FNO₂
MW	149.17
InChIKey	FHOARJRQRXAPOF-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-0.3228
PSA	64.94
MR	36.7439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.79991
PM7_Total_Energy_ev	-2140.9432
PM7_Electronic_Energy_ev	-9997.81023
PM7_Dipole_Debye	11.76762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	0.555
PM7_COSMO_Area_square_ang	179.36
PM7_COSMO_Volue_cubic_ang	183.68
PM7_Electron_Affinity_ev	-0.555
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	9.995
PM7_Global_Hardness_ev	4.9975
PM7_Global_Softness_ev	0.2001000500250125
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.249375
PM7_Electrophilicity_ev	1.9745679089544772
OPENEYE_Name	(2~{S},4~{S})-2-azaniumyl-5-fluoro-4-methyl-pentanoate
SMILES	C(=O)(C(CC(C)CF)[NH3+])[O-]
Canonical_SMILES	FC[C@H](C[C@@H](C(=O)O)[NH3+])C
InChI	1/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/f/h8H
InChI_3D	1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,10,7,8,9/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+OO-FHHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s5;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-2.366,-2.0981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-1.067,-2.8481,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	DB02542_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p7.sdf