CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104660 (4840)

Formula C₁₈H₂₀FNO₃

MW 317.36

InChIKey QNKLRMPQOSICFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

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 2.43

logP 3.0592

PSA 51.46

MR 85.2288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.66834

PM7_Total_Energy_ev -4018.58936

PM7_Electronic_Energy_ev -29313.89009

PM7_Dipole_Debye 6.1203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 334.53

PM7_COSMO_Volue_cubic_ang 386.31

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 2.226152516462841

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

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

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

InChI 1/C18H20FNO3/c1-12-2-7-17(13-3-5-14(19)6-4-13)20(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,21H,8-11H2,1H3

InChI_3D 1S/C18H20FNO3/c1-12-2-7-17(13-3-5-14(19)6-4-13)20(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,21H,8-11H2,1H3/t15-,16-/m1/s1

AuxInfo 1/0/N:16,6,1,2,3,4,5,17,18,13,12,10,7,8,14,15,9,11,23,19,22,20,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s12s13;s13;s10;s15;s17;s9s10s18;d11;s11s15;s14;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;/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;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;2.2648,1.2595,0;.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;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7348,8.3712,0;

Duplicates CHEMBL104660

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104660.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104660.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104660.sdf

Formula	C₁₈H₂₀FNO₃
MW	317.36
InChIKey	QNKLRMPQOSICFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
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	2.43
logP	3.0592
PSA	51.46
MR	85.2288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.66834
PM7_Total_Energy_ev	-4018.58936
PM7_Electronic_Energy_ev	-29313.89009
PM7_Dipole_Debye	6.1203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	334.53
PM7_COSMO_Volue_cubic_ang	386.31
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	2.226152516462841
OPENEYE_Name	(4~{R},6~{R})-6-[2-[2-(4-fluorophenyl)-5-methyl-pyrrol-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1c2ccc(n2CCC3CC(CC(=O)O3)O)C)F
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccc(cc2)F)OC(=O)C1
InChI	1/C18H20FNO3/c1-12-2-7-17(13-3-5-14(19)6-4-13)20(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,21H,8-11H2,1H3
InChI_3D	1S/C18H20FNO3/c1-12-2-7-17(13-3-5-14(19)6-4-13)20(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,21H,8-11H2,1H3/t15-,16-/m1/s1
AuxInfo	1/0/N:16,6,1,2,3,4,5,17,18,13,12,10,7,8,14,15,9,11,23,19,22,20,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s12s13;s13;s10;s15;s17;s9s10s18;d11;s11s15;s14;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;/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;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;2.2648,1.2595,0;.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;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7348,8.3712,0;
Duplicates	CHEMBL104660
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104660.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104660.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104660.sdf