CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111326_p7 (12325)

Formula C₆H₁₃FNO₃

MW 166.17

InChIKey GRCJBMPQQMMCPE-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 -2.15

logP -1.4466

PSA 77.3

MR 40.0578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.03402

PM7_Total_Energy_ev -2443.21142

PM7_Electronic_Energy_ev -12404.92295

PM7_Dipole_Debye 4.34366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.578

PM7_LUMO_Energy_ev -4.594

PM7_COSMO_Area_square_ang 180.93

PM7_COSMO_Volue_cubic_ang 189.58

PM7_Electron_Affinity_ev 4.594

PM7_Ionization_Energy_ev 14.578

PM7_Energy_Gap_ev 9.984

PM7_Global_Hardness_ev 4.992

PM7_Global_Softness_ev 0.20032051282051283

PM7_Chemical_Potential_ev -9.586

PM7_Electronigativity_ev 9.586

PM7_Back_Donation_Energy_ev -1.248

PM7_Electrophilicity_ev 9.20386578525641

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S})-2-(fluoromethyl)piperidin-1-ium-3,4,5-triol

SMILES C1C(C(C(C([NH2+]1)CF)O)O)O

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

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

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

AuxInfo 1/1/N:6,1,5,2,4,3,11,7,8,10,9/F:m/rA:24cCCCCCCN+OOOFHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s6;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;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-.3221,2.3928,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.3221,2.3928,0;

Duplicates CHEMBL111326_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111326_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111326_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111326_p7.sdf

Formula	C₆H₁₃FNO₃
MW	166.17
InChIKey	GRCJBMPQQMMCPE-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	-2.15
logP	-1.4466
PSA	77.3
MR	40.0578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.03402
PM7_Total_Energy_ev	-2443.21142
PM7_Electronic_Energy_ev	-12404.92295
PM7_Dipole_Debye	4.34366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.578
PM7_LUMO_Energy_ev	-4.594
PM7_COSMO_Area_square_ang	180.93
PM7_COSMO_Volue_cubic_ang	189.58
PM7_Electron_Affinity_ev	4.594
PM7_Ionization_Energy_ev	14.578
PM7_Energy_Gap_ev	9.984
PM7_Global_Hardness_ev	4.992
PM7_Global_Softness_ev	0.20032051282051283
PM7_Chemical_Potential_ev	-9.586
PM7_Electronigativity_ev	9.586
PM7_Back_Donation_Energy_ev	-1.248
PM7_Electrophilicity_ev	9.20386578525641
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S})-2-(fluoromethyl)piperidin-1-ium-3,4,5-triol
SMILES	C1C(C(C(C([NH2+]1)CF)O)O)O
Canonical_SMILES	FC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H12FNO3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,1-2H2/p+1/fC6H13FNO3/h8H/q+1
InChI_3D	1S/C6H12FNO3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:6,1,5,2,4,3,11,7,8,10,9/F:m/rA:24cCCCCCCN+OOOFHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s6;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;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-.3221,2.3928,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.3221,2.3928,0;
Duplicates	CHEMBL111326_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111326_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111326_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111326_p7.sdf