CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02542_p0 (2818)

Formula C₆H₁₂FNO₂

MW 149.17

InChIKey FHOARJRQRXAPOF-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.64

logP 1.0943

PSA 63.32

MR 35.4862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.0133

PM7_Total_Energy_ev -2142.03955

PM7_Electronic_Energy_ev -9954.46036

PM7_Dipole_Debye 0.35669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.39

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 182.19

PM7_COSMO_Volue_cubic_ang 186.31

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 10.39

PM7_Energy_Gap_ev 10.751

PM7_Global_Hardness_ev 5.3755

PM7_Global_Softness_ev 0.18602920658543393

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.343875

PM7_Electrophilicity_ev 2.33887175611571

OPENEYE_Name (2~{S},4~{S})-2-amino-5-fluoro-4-methyl-pentanoic acid

SMILES C(=O)(C(CC(C)CF)N)O

Canonical_SMILES FC[C@H](C[C@@H](C(=O)O)N)C

InChI 1/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:2,3,4,6,5,1,10,7,8,9/E:(9,10)/F:2,3,4,6,5,1,10,7,9,8/rA:22cCCCCCCNOOFHHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s5;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s9;/rC:;-2.7321,-.7321,0;-1.366,-.366,0;-3.0981,.634,0;-.5,-.866,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-.5,.866,0;-3.9641,1.134,0;-3.1651,-.4821,0;-2.299,-.9821,0;-2.9821,-1.1651,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,.201,0;-2.8481,1.067,0;-.75,-1.299,0;-1.9821,.567,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;

Duplicates DB02542_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p0.sdf

Formula	C₆H₁₂FNO₂
MW	149.17
InChIKey	FHOARJRQRXAPOF-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.64
logP	1.0943
PSA	63.32
MR	35.4862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.0133
PM7_Total_Energy_ev	-2142.03955
PM7_Electronic_Energy_ev	-9954.46036
PM7_Dipole_Debye	0.35669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.39
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	182.19
PM7_COSMO_Volue_cubic_ang	186.31
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	10.39
PM7_Energy_Gap_ev	10.751
PM7_Global_Hardness_ev	5.3755
PM7_Global_Softness_ev	0.18602920658543393
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.343875
PM7_Electrophilicity_ev	2.33887175611571
OPENEYE_Name	(2~{S},4~{S})-2-amino-5-fluoro-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC(C)CF)N)O
Canonical_SMILES	FC[C@H](C[C@@H](C(=O)O)N)C
InChI	1/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,10,7,8,9/E:(9,10)/F:2,3,4,6,5,1,10,7,9,8/rA:22cCCCCCCNOOFHHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s5;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s9;/rC:;-2.7321,-.7321,0;-1.366,-.366,0;-3.0981,.634,0;-.5,-.866,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-.5,.866,0;-3.9641,1.134,0;-3.1651,-.4821,0;-2.299,-.9821,0;-2.9821,-1.1651,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,.201,0;-2.8481,1.067,0;-.75,-1.299,0;-1.9821,.567,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;
Duplicates	DB02542_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02542_p0.sdf