CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13146_p0 (10901)

Formula C₅H₈FNO₂

MW 133.12

InChIKey NTEDWGYJNHZKQW-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 -3.33

logP 0.6007

PSA 63.32

MR 28.6032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.67267

PM7_Total_Energy_ev -1964.12461

PM7_Electronic_Energy_ev -8256.67098

PM7_Dipole_Debye 1.26344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 154.97

PM7_COSMO_Volue_cubic_ang 152.31

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 10.368

PM7_Global_Hardness_ev 5.184

PM7_Global_Softness_ev 0.19290123456790123

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.296

PM7_Electrophilicity_ev 2.3261883680555555

OPENEYE_Name 1-amino-3-fluoro-cyclobutanecarboxylic acid

SMILES C(=O)(C1(CC(C1)F)N)O

Canonical_SMILES F[C@@H]1C[C@](C1)(N)C(=O)O

InChI 1/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/t3-,5-

AuxInfo 1/1/N:2,3,4,1,5,9,6,7,8/E:(1,2)(8,9)/F:2,3,4,1,5,9,6,8,7/E:(1,2)/rA:17nCCCCCNOOFHHHHHHHH/rB:;;s2s3;s1s2s3;s5;d1;s1;s4;s2;s2;s3;s3;s4;s6;s6;s8;/rC:1,2,0;0,1,0;1,0,0;;1,1,0;2,1,0;1.866,2.5,0;.134,2.5,0;0,-1,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;-.5,0,0;2.25,.567,0;2.25,1.433,0;.134,3,0;

Duplicates DB13146_p0;DB15237_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p0.sdf

Formula	C₅H₈FNO₂
MW	133.12
InChIKey	NTEDWGYJNHZKQW-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	-3.33
logP	0.6007
PSA	63.32
MR	28.6032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.67267
PM7_Total_Energy_ev	-1964.12461
PM7_Electronic_Energy_ev	-8256.67098
PM7_Dipole_Debye	1.26344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	154.97
PM7_COSMO_Volue_cubic_ang	152.31
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	10.368
PM7_Global_Hardness_ev	5.184
PM7_Global_Softness_ev	0.19290123456790123
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.296
PM7_Electrophilicity_ev	2.3261883680555555
OPENEYE_Name	1-amino-3-fluoro-cyclobutanecarboxylic acid
SMILES	C(=O)(C1(CC(C1)F)N)O
Canonical_SMILES	F[C@@H]1C[C@](C1)(N)C(=O)O
InChI	1/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/t3-,5-
AuxInfo	1/1/N:2,3,4,1,5,9,6,7,8/E:(1,2)(8,9)/F:2,3,4,1,5,9,6,8,7/E:(1,2)/rA:17nCCCCCNOOFHHHHHHHH/rB:;;s2s3;s1s2s3;s5;d1;s1;s4;s2;s2;s3;s3;s4;s6;s6;s8;/rC:1,2,0;0,1,0;1,0,0;;1,1,0;2,1,0;1.866,2.5,0;.134,2.5,0;0,-1,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;-.5,0,0;2.25,.567,0;2.25,1.433,0;.134,3,0;
Duplicates	DB13146_p0;DB15237_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p0.sdf