CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191437_p0 (2533760)

Formula C₁₁H₁₄FNO₃

MW 227.24

InChIKey PPOXPJWNJJAFEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

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 -0.72

logP -0.3329

PSA 72.72

MR 58.5651

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.12084

PM7_Total_Energy_ev -3077.11727

PM7_Electronic_Energy_ev -18461.33418

PM7_Dipole_Debye 5.58512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 235.71

PM7_COSMO_Volue_cubic_ang 261.88

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 9.503

PM7_Global_Hardness_ev 4.7515

PM7_Global_Softness_ev 0.2104598547827002

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.187875

PM7_Electrophilicity_ev 2.2543420235715037

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

SMILES c1cc(ccc1C2(C(C(CN2)O)O)CO)F

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

InChI 1/C11H14FNO3/c12-8-3-1-7(2-4-8)11(6-14)10(16)9(15)5-13-11/h1-4,9-10,13-16H,5-6H2

InChI_3D 1S/C11H14FNO3/c12-8-3-1-7(2-4-8)11(6-14)10(16)9(15)5-13-11/h1-4,9-10,13-16H,5-6H2/t9-,10+,11+/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,11,5,6,8,9,10,16,12,15,13,14/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCNOOOFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5s9;s10;s7s10;s8;s9;s11;s6;s1;s2;s3;s4;s7;s7;s8;s9;s11;s11;s12;s13;s14;s15;/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;;1.0015,0,0;1.3133,.9518,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;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;-.4893,-.1031,0;.9488,-.4972,0;3.1149,.6937,0;2.7066,-.2192,0;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;

Duplicates CHEMBL5191437_p0;CHEMBL5201729_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p0.sdf

Formula	C₁₁H₁₄FNO₃
MW	227.24
InChIKey	PPOXPJWNJJAFEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
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	-0.72
logP	-0.3329
PSA	72.72
MR	58.5651
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.12084
PM7_Total_Energy_ev	-3077.11727
PM7_Electronic_Energy_ev	-18461.33418
PM7_Dipole_Debye	5.58512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	235.71
PM7_COSMO_Volue_cubic_ang	261.88
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	9.503
PM7_Global_Hardness_ev	4.7515
PM7_Global_Softness_ev	0.2104598547827002
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.187875
PM7_Electrophilicity_ev	2.2543420235715037
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILES	c1cc(ccc1C2(C(C(CN2)O)O)CO)F
Canonical_SMILES	OC[C@]1(NC[C@H]([C@@H]1O)O)c1ccc(cc1)F
InChI	1/C11H14FNO3/c12-8-3-1-7(2-4-8)11(6-14)10(16)9(15)5-13-11/h1-4,9-10,13-16H,5-6H2
InChI_3D	1S/C11H14FNO3/c12-8-3-1-7(2-4-8)11(6-14)10(16)9(15)5-13-11/h1-4,9-10,13-16H,5-6H2/t9-,10+,11+/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,11,5,6,8,9,10,16,12,15,13,14/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCNOOOFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5s9;s10;s7s10;s8;s9;s11;s6;s1;s2;s3;s4;s7;s7;s8;s9;s11;s11;s12;s13;s14;s15;/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;;1.0015,0,0;1.3133,.9518,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;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;-.4893,-.1031,0;.9488,-.4972,0;3.1149,.6937,0;2.7066,-.2192,0;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;
Duplicates	CHEMBL5191437_p0;CHEMBL5201729_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p0.sdf