CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108023_p7 (8588)

Formula C₆H₁₃FNO₃

MW 166.17

InChIKey KXZREBFWDJJIRA-JNIGOOADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -1.4466

PSA 77.3

MR 40.0578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.01651

PM7_Total_Energy_ev -2443.59137

PM7_Electronic_Energy_ev -12552.09485

PM7_Dipole_Debye 5.48083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.726

PM7_LUMO_Energy_ev -4.315

PM7_COSMO_Area_square_ang 180.89

PM7_COSMO_Volue_cubic_ang 189.9

PM7_Electron_Affinity_ev 4.315

PM7_Ionization_Energy_ev 14.726

PM7_Energy_Gap_ev 10.411

PM7_Global_Hardness_ev 5.2055

PM7_Global_Softness_ev 0.19210450485063874

PM7_Chemical_Potential_ev -9.5205

PM7_Electronigativity_ev 9.5205

PM7_Back_Donation_Energy_ev -1.301375

PM7_Electrophilicity_ev 8.706168499663818

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-5-fluoro-2-(hydroxymethyl)piperidin-1-ium-3,4-diol

SMILES C1C(C(C(C([NH2+]1)CO)O)O)F

Canonical_SMILES OC[C@H]1[NH2+]C[C@H]([C@H]([C@@H]1O)O)F

InChI 1/C6H12FNO3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2H2/p+1/fC6H13FNO3/h8H/q+1

InChI_3D 1S/C6H12FNO3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:1,6,4,5,2,3,11,7,10,8,9/F:m/rA:24cCCCCCCN+OOOFHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1s5;s2;s3;s6;s4;s1;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s7;/rC:.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.5903,1.1954,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.8525,.6702,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;.3221,2.3928,0;

Duplicates CHEMBL108023_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p7.sdf

Formula	C₆H₁₃FNO₃
MW	166.17
InChIKey	KXZREBFWDJJIRA-JNIGOOADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-1.4466
PSA	77.3
MR	40.0578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.01651
PM7_Total_Energy_ev	-2443.59137
PM7_Electronic_Energy_ev	-12552.09485
PM7_Dipole_Debye	5.48083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.726
PM7_LUMO_Energy_ev	-4.315
PM7_COSMO_Area_square_ang	180.89
PM7_COSMO_Volue_cubic_ang	189.9
PM7_Electron_Affinity_ev	4.315
PM7_Ionization_Energy_ev	14.726
PM7_Energy_Gap_ev	10.411
PM7_Global_Hardness_ev	5.2055
PM7_Global_Softness_ev	0.19210450485063874
PM7_Chemical_Potential_ev	-9.5205
PM7_Electronigativity_ev	9.5205
PM7_Back_Donation_Energy_ev	-1.301375
PM7_Electrophilicity_ev	8.706168499663818
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-5-fluoro-2-(hydroxymethyl)piperidin-1-ium-3,4-diol
SMILES	C1C(C(C(C([NH2+]1)CO)O)O)F
Canonical_SMILES	OC[C@H]1[NH2+]C[C@H]([C@H]([C@@H]1O)O)F
InChI	1/C6H12FNO3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2H2/p+1/fC6H13FNO3/h8H/q+1
InChI_3D	1S/C6H12FNO3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:1,6,4,5,2,3,11,7,10,8,9/F:m/rA:24cCCCCCCN+OOOFHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1s5;s2;s3;s6;s4;s1;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s7;/rC:.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.5903,1.1954,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.8525,.6702,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;.3221,2.3928,0;
Duplicates	CHEMBL108023_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p7.sdf