CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107746 (8287)

Formula C₂₁H₂₄FNO₃

MW 357.43

InChIKey FPDGWLPNKJTZQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

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 3.33

logP 4.0183

PSA 51.46

MR 97.5358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.74548

PM7_Total_Energy_ev -4440.2627

PM7_Electronic_Energy_ev -35181.95073

PM7_Dipole_Debye 5.94123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 374.89

PM7_COSMO_Volue_cubic_ang 440

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.2242874545027593

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

SMILES c1cc(ccc1c2ccc(n2CCC3CC(CC(=O)O3)O)C4CCC4)F

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(ccc2c2ccc(cc2)F)C2CCC2)OC(=O)C1

InChI 1/C21H24FNO3/c22-16-6-4-15(5-7-16)20-9-8-19(14-2-1-3-14)23(20)11-10-18-12-17(24)13-21(25)26-18/h4-9,14,17-18,24H,1-3,10-13H2

InChI_3D 1S/C21H24FNO3/c22-16-6-4-15(5-7-16)20-9-8-19(14-2-1-3-14)23(20)11-10-18-12-17(24)13-21(25)26-18/h4-9,14,17-18,24H,1-3,10-13H2/t17-,18-/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,6,5,20,21,16,12,17,7,8,18,19,10,9,11,26,22,25,23,24/E:(2,3)(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s13;s13;;s10s14s15;s12s16;s16;s19;s20;s9s10s21;d11;s11s19;s18;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s25;/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;4.2376,.8464,0;3.2861,.5388,0;3.9299,1.7979,0;.1461,6.2353,0;2.9784,1.4902,0;.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;4.7133,1.0003,0;4.3914,.3707,0;3.4399,.063,0;2.8103,.3849,0;3.7761,2.2737,0;4.4056,1.9518,0;-.2858,5.9833,0;-.1766,6.6172,0;2.8246,1.966,0;.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 CHEMBL107746

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107746.sdf

Formula	C₂₁H₂₄FNO₃
MW	357.43
InChIKey	FPDGWLPNKJTZQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
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	3.33
logP	4.0183
PSA	51.46
MR	97.5358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.74548
PM7_Total_Energy_ev	-4440.2627
PM7_Electronic_Energy_ev	-35181.95073
PM7_Dipole_Debye	5.94123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	374.89
PM7_COSMO_Volue_cubic_ang	440
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.2242874545027593
OPENEYE_Name	(4~{R},6~{R})-6-[2-[2-cyclobutyl-5-(4-fluorophenyl)pyrrol-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1c2ccc(n2CCC3CC(CC(=O)O3)O)C4CCC4)F
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(ccc2c2ccc(cc2)F)C2CCC2)OC(=O)C1
InChI	1/C21H24FNO3/c22-16-6-4-15(5-7-16)20-9-8-19(14-2-1-3-14)23(20)11-10-18-12-17(24)13-21(25)26-18/h4-9,14,17-18,24H,1-3,10-13H2
InChI_3D	1S/C21H24FNO3/c22-16-6-4-15(5-7-16)20-9-8-19(14-2-1-3-14)23(20)11-10-18-12-17(24)13-21(25)26-18/h4-9,14,17-18,24H,1-3,10-13H2/t17-,18-/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,6,5,20,21,16,12,17,7,8,18,19,10,9,11,26,22,25,23,24/E:(2,3)(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s13;s13;;s10s14s15;s12s16;s16;s19;s20;s9s10s21;d11;s11s19;s18;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s25;/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;4.2376,.8464,0;3.2861,.5388,0;3.9299,1.7979,0;.1461,6.2353,0;2.9784,1.4902,0;.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;4.7133,1.0003,0;4.3914,.3707,0;3.4399,.063,0;2.8103,.3849,0;3.7761,2.2737,0;4.4056,1.9518,0;-.2858,5.9833,0;-.1766,6.6172,0;2.8246,1.966,0;.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	CHEMBL107746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107746.sdf