CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108023_p0 (8587)

Formula C₆H₁₂FNO₃

MW 165.17

InChIKey KXZREBFWDJJIRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -1.6608

PSA 72.72

MR 39.0951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.60292

PM7_Total_Energy_ev -2436.71819

PM7_Electronic_Energy_ev -12203.65014

PM7_Dipole_Debye 2.10706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev 1.637

PM7_COSMO_Area_square_ang 179.28

PM7_COSMO_Volue_cubic_ang 187.21

PM7_Electron_Affinity_ev -1.637

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 11.288

PM7_Global_Hardness_ev 5.644

PM7_Global_Softness_ev 0.1771793054571226

PM7_Chemical_Potential_ev -4.007

PM7_Electronigativity_ev 4.007

PM7_Back_Donation_Energy_ev -1.411

PM7_Electrophilicity_ev 1.422399805102764

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

SMILES C1C(C(C(C(N1)CO)O)O)F

Canonical_SMILES OC[C@H]1NC[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

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

AuxInfo 1/0/N:1,6,4,5,2,3,11,7,10,8,9/rA:23cCCCCCCNOOOFHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1s5;s2;s3;s6;s4;s1;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;/rC:.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;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;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;0,2.5104,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;

Duplicates CHEMBL108023_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p0.sdf

Formula	C₆H₁₂FNO₃
MW	165.17
InChIKey	KXZREBFWDJJIRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-1.6608
PSA	72.72
MR	39.0951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.60292
PM7_Total_Energy_ev	-2436.71819
PM7_Electronic_Energy_ev	-12203.65014
PM7_Dipole_Debye	2.10706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	1.637
PM7_COSMO_Area_square_ang	179.28
PM7_COSMO_Volue_cubic_ang	187.21
PM7_Electron_Affinity_ev	-1.637
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	11.288
PM7_Global_Hardness_ev	5.644
PM7_Global_Softness_ev	0.1771793054571226
PM7_Chemical_Potential_ev	-4.007
PM7_Electronigativity_ev	4.007
PM7_Back_Donation_Energy_ev	-1.411
PM7_Electrophilicity_ev	1.422399805102764
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-5-fluoro-2-(hydroxymethyl)piperidine-3,4-diol
SMILES	C1C(C(C(C(N1)CO)O)O)F
Canonical_SMILES	OC[C@H]1NC[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
InChI_3D	1S/C6H12FNO3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2H2/t3-,4-,5-,6-/m1/s1
AuxInfo	1/0/N:1,6,4,5,2,3,11,7,10,8,9/rA:23cCCCCCCNOOOFHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1s5;s2;s3;s6;s4;s1;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;/rC:.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;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;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;0,2.5104,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;
Duplicates	CHEMBL108023_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108023_p0.sdf