CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13146_p7 (10902)

Formula C₅H₈FNO₂

MW 133.12

InChIKey NTEDWGYJNHZKQW-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP -0.8164

PSA 64.94

MR 29.8609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.70639

PM7_Total_Energy_ev -1963.21241

PM7_Electronic_Energy_ev -8345.24635

PM7_Dipole_Debye 11.03309

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev 0.313

PM7_COSMO_Area_square_ang 152.45

PM7_COSMO_Volue_cubic_ang 149.67

PM7_Electron_Affinity_ev -0.313

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 9.836

PM7_Global_Hardness_ev 4.918

PM7_Global_Softness_ev 0.203334688897926

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.2295

PM7_Electrophilicity_ev 2.1559602480683204

OPENEYE_Name 1-azaniumyl-3-fluoro-cyclobutanecarboxylate

SMILES C(=O)(C1(CC(C1)F)[NH3+])[O-]

Canonical_SMILES F[C@@H]1C[C@](C1)([NH3+])C(=O)O

InChI 1/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:2,3,4,1,5,9,6,7,8/E:(1,2)(8,9)/F:m/E:m/rA:17nCCCCCN+OO-FHHHHHHHH/rB:;;s2s3;s1s2s3;s5;d1;s1;s4;s2;s2;s3;s3;s4;s6;s6;s6;/rC:1,2,0;0,1,0;1,0,0;;1,1,0;2.75,1,0;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;2.75,.5,0;2.75,1.5,0;3.25,1,0;

Duplicates DB13146_p7;DB15237_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p7.sdf

Formula	C₅H₈FNO₂
MW	133.12
InChIKey	NTEDWGYJNHZKQW-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	-0.8164
PSA	64.94
MR	29.8609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.70639
PM7_Total_Energy_ev	-1963.21241
PM7_Electronic_Energy_ev	-8345.24635
PM7_Dipole_Debye	11.03309
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	0.313
PM7_COSMO_Area_square_ang	152.45
PM7_COSMO_Volue_cubic_ang	149.67
PM7_Electron_Affinity_ev	-0.313
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	9.836
PM7_Global_Hardness_ev	4.918
PM7_Global_Softness_ev	0.203334688897926
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.2295
PM7_Electrophilicity_ev	2.1559602480683204
OPENEYE_Name	1-azaniumyl-3-fluoro-cyclobutanecarboxylate
SMILES	C(=O)(C1(CC(C1)F)[NH3+])[O-]
Canonical_SMILES	F[C@@H]1C[C@](C1)([NH3+])C(=O)O
InChI	1/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/p+1/t3-,5-
AuxInfo	1/1/N:2,3,4,1,5,9,6,7,8/E:(1,2)(8,9)/F:m/E:m/rA:17nCCCCCN+OO-FHHHHHHHH/rB:;;s2s3;s1s2s3;s5;d1;s1;s4;s2;s2;s3;s3;s4;s6;s6;s6;/rC:1,2,0;0,1,0;1,0,0;;1,1,0;2.75,1,0;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;2.75,.5,0;2.75,1.5,0;3.25,1,0;
Duplicates	DB13146_p7;DB15237_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13146_p7.sdf