CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191437_p7 (2533761)

Formula C₁₁H₁₅FNO₃

MW 228.24

InChIKey PPOXPJWNJJAFEN-AMSFCKBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

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 -0.72

logP -0.1187

PSA 77.3

MR 59.5278

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.11461

PM7_Total_Energy_ev -3084.37274

PM7_Electronic_Energy_ev -18928.30137

PM7_Dipole_Debye 8.52483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.176

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 236.03

PM7_COSMO_Volue_cubic_ang 264.25

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 13.176

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -8.499

PM7_Electronigativity_ev 8.499

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 7.72215105837075

OPENEYE_Name (2~{R},3~{R},4~{R})-2-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol

SMILES c1cc(ccc1C2(C(C(C[NH2+]2)O)O)CO)F

Canonical_SMILES OC[C@]1([NH2+]C[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/p+1/fC11H15FNO3/h13H/q+1

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/p+1/t9-,10+,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,11,5,6,8,9,10,16,12,15,13,14/E:(1,2)(3,4)/F:m/E:m/rA:31cCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHH/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;s12;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;

Duplicates CHEMBL5191437_p7;CHEMBL5201729_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p7.sdf

Formula	C₁₁H₁₅FNO₃
MW	228.24
InChIKey	PPOXPJWNJJAFEN-AMSFCKBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
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	-0.72
logP	-0.1187
PSA	77.3
MR	59.5278
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.11461
PM7_Total_Energy_ev	-3084.37274
PM7_Electronic_Energy_ev	-18928.30137
PM7_Dipole_Debye	8.52483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.176
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	236.03
PM7_COSMO_Volue_cubic_ang	264.25
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	13.176
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-8.499
PM7_Electronigativity_ev	8.499
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	7.72215105837075
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
SMILES	c1cc(ccc1C2(C(C(C[NH2+]2)O)O)CO)F
Canonical_SMILES	OC[C@]1([NH2+]C[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/p+1/fC11H15FNO3/h13H/q+1
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/p+1/t9-,10+,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,11,5,6,8,9,10,16,12,15,13,14/E:(1,2)(3,4)/F:m/E:m/rA:31cCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHH/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;s12;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;
Duplicates	CHEMBL5191437_p7;CHEMBL5201729_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191437_p7.sdf