CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106062 (6358)

Formula C₂₀H₂₂FNO₃

MW 343.4

InChIKey YXISEZLIKDLBHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.6282

PSA 51.46

MR 92.7288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.85325

PM7_Total_Energy_ev -4290.19183

PM7_Electronic_Energy_ev -32936.54725

PM7_Dipole_Debye 5.88745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 361.07

PM7_COSMO_Volue_cubic_ang 421.64

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.265928908709339

OPENEYE_Name (4~{R},6~{R})-6-[2-[2-cyclopropyl-5-(4-fluorophenyl)pyrrol-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1cc(ccc1c2ccc(n2CCC3CC(CC(=O)O3)O)C4CC4)F

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(ccc2c2ccc(cc2)F)C2CC2)OC(=O)C1

InChI 1/C20H22FNO3/c21-15-5-3-14(4-6-15)19-8-7-18(13-1-2-13)22(19)10-9-17-11-16(23)12-20(24)25-17/h3-8,13,16-17,23H,1-2,9-12H2

InChI_3D 1S/C20H22FNO3/c21-15-5-3-14(4-6-15)19-8-7-18(13-1-2-13)22(19)10-9-17-11-16(23)12-20(24)25-17/h3-8,13,16-17,23H,1-2,9-12H2/t16-,17-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,6,5,19,20,15,12,16,7,8,17,18,10,9,11,25,21,24,22,23/E:(1,2)(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s13;;s10s13s14;s12s15;s15;s18;s19;s9s10s20;d11;s11s18;s17;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s24;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;2.7345,.3746,0;3.266,1.2217,0;.1461,6.2353,0;2.2648,1.2595,0;.787,7.003,0;.4951,5.2926,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7695,7.3376,0;2.265,6.9276,0;3.1056,.0395,0;2.3402,.0671,0;3.3711,1.7105,0;3.7292,1.0334,0;-.2858,5.9833,0;-.1766,6.6172,0;2.1963,1.7548,0;.9549,7.4739,0;.003,5.2041,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7348,8.3712,0;

Duplicates CHEMBL106062

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106062.sdf

Formula	C₂₀H₂₂FNO₃
MW	343.4
InChIKey	YXISEZLIKDLBHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.6282
PSA	51.46
MR	92.7288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.85325
PM7_Total_Energy_ev	-4290.19183
PM7_Electronic_Energy_ev	-32936.54725
PM7_Dipole_Debye	5.88745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	361.07
PM7_COSMO_Volue_cubic_ang	421.64
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.265928908709339
OPENEYE_Name	(4~{R},6~{R})-6-[2-[2-cyclopropyl-5-(4-fluorophenyl)pyrrol-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1c2ccc(n2CCC3CC(CC(=O)O3)O)C4CC4)F
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(ccc2c2ccc(cc2)F)C2CC2)OC(=O)C1
InChI	1/C20H22FNO3/c21-15-5-3-14(4-6-15)19-8-7-18(13-1-2-13)22(19)10-9-17-11-16(23)12-20(24)25-17/h3-8,13,16-17,23H,1-2,9-12H2
InChI_3D	1S/C20H22FNO3/c21-15-5-3-14(4-6-15)19-8-7-18(13-1-2-13)22(19)10-9-17-11-16(23)12-20(24)25-17/h3-8,13,16-17,23H,1-2,9-12H2/t16-,17-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,6,5,19,20,15,12,16,7,8,17,18,10,9,11,25,21,24,22,23/E:(1,2)(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s13;;s10s13s14;s12s15;s15;s18;s19;s9s10s20;d11;s11s18;s17;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s24;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;2.7345,.3746,0;3.266,1.2217,0;.1461,6.2353,0;2.2648,1.2595,0;.787,7.003,0;.4951,5.2926,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7695,7.3376,0;2.265,6.9276,0;3.1056,.0395,0;2.3402,.0671,0;3.3711,1.7105,0;3.7292,1.0334,0;-.2858,5.9833,0;-.1766,6.6172,0;2.1963,1.7548,0;.9549,7.4739,0;.003,5.2041,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7348,8.3712,0;
Duplicates	CHEMBL106062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106062.sdf