CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187298_m1_p0 (2529193)

Formula C₁₀H₁₂FNO₂

MW 197.21

InChIKey BGSAYAURXHCFRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 0.5206

PSA 52.49

MR 52.7133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.37286

PM7_Total_Energy_ev -2632.29704

PM7_Electronic_Energy_ev -14321.73213

PM7_Dipole_Debye 2.07575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 217.71

PM7_COSMO_Volue_cubic_ang 230.56

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 9.27

PM7_Global_Hardness_ev 4.635

PM7_Global_Softness_ev 0.21574973031283712

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.15875

PM7_Electrophilicity_ev 2.657105609492988

OPENEYE_Name (2~{S},3~{S},4~{S})-2-(4-fluorophenyl)pyrrolidine-3,4-diol

SMILES c1cc(ccc1C2C(C(CN2)O)O)F

Canonical_SMILES O[C@@H]1[C@@H](O)CN[C@H]1c1ccc(cc1)F

InChI 1/C10H12FNO2/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9/h1-4,8-10,12-14H,5H2

InChI_3D 1S/C10H12FNO2/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9/h1-4,8-10,12-14H,5H2/t8-,9-,10+/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8,10,14,11,12,13/E:(1,2)(3,4)/rA:26cCCCCCCCCCCNOOFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8s9;s7s8;s9;s10;s6;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;/rC:1.6883,3.3315,0;3.1899,2.4624,0;2.1918,4.2015,0;3.6935,3.3324,0;2.1899,2.4664,0;3.197,4.2064,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.6979,5.0719,0;1.1883,3.3314,0;3.4388,2.0288,0;1.941,4.6341,0;4.1935,3.3304,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;-.2234,-2.0341,0;2.8664,-.8424,0;

Duplicates CHEMBL5187298_m1_p0;CHEMBL5188105_m1_p0;CHEMBL5221788_p0;CHEMBL5221962_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p0.sdf

Formula	C₁₀H₁₂FNO₂
MW	197.21
InChIKey	BGSAYAURXHCFRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	0.5206
PSA	52.49
MR	52.7133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.37286
PM7_Total_Energy_ev	-2632.29704
PM7_Electronic_Energy_ev	-14321.73213
PM7_Dipole_Debye	2.07575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	217.71
PM7_COSMO_Volue_cubic_ang	230.56
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	9.27
PM7_Global_Hardness_ev	4.635
PM7_Global_Softness_ev	0.21574973031283712
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.15875
PM7_Electrophilicity_ev	2.657105609492988
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-(4-fluorophenyl)pyrrolidine-3,4-diol
SMILES	c1cc(ccc1C2C(C(CN2)O)O)F
Canonical_SMILES	O[C@@H]1[C@@H](O)CN[C@H]1c1ccc(cc1)F
InChI	1/C10H12FNO2/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9/h1-4,8-10,12-14H,5H2
InChI_3D	1S/C10H12FNO2/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9/h1-4,8-10,12-14H,5H2/t8-,9-,10+/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8,10,14,11,12,13/E:(1,2)(3,4)/rA:26cCCCCCCCCCCNOOFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8s9;s7s8;s9;s10;s6;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;/rC:1.6883,3.3315,0;3.1899,2.4624,0;2.1918,4.2015,0;3.6935,3.3324,0;2.1899,2.4664,0;3.197,4.2064,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.6979,5.0719,0;1.1883,3.3314,0;3.4388,2.0288,0;1.941,4.6341,0;4.1935,3.3304,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;-.2234,-2.0341,0;2.8664,-.8424,0;
Duplicates	CHEMBL5187298_m1_p0;CHEMBL5188105_m1_p0;CHEMBL5221788_p0;CHEMBL5221962_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187298_m1_p0.sdf