CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104595 (4776)

Formula C₂₀H₂₄FNO₃

MW 345.41

InChIKey KSMFJPWAYPAKQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

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 3.21

logP 3.8742

PSA 51.46

MR 94.8428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.49802

PM7_Total_Energy_ev -4318.40395

PM7_Electronic_Energy_ev -34255.84611

PM7_Dipole_Debye 4.49693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 364.09

PM7_COSMO_Volue_cubic_ang 430.48

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.2191170092006214

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

SMILES c1ccc(c(c1)c2ccc(n2CCC3CC(CC(=O)O3)O)C(C)C)F

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(ccc2c2ccccc2F)C(C)C)OC(=O)C1

InChI 1/C20H24FNO3/c1-13(2)18-7-8-19(16-5-3-4-6-17(16)21)22(18)10-9-15-11-14(23)12-20(24)25-15/h3-8,13-15,23H,9-12H2,1-2H3

InChI_3D 1S/C20H24FNO3/c1-13(2)18-7-8-19(16-5-3-4-6-17(16)21)22(18)10-9-15-11-14(23)12-20(24)25-15/h3-8,13-15,23H,9-12H2,1-2H3/t14-,15-/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,6,5,18,19,13,12,20,14,15,7,8,10,9,11,25,21,24,22,23/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;s12s13;s13;;;s15;s18;s10s16s17;s9s10s19;d11;s11s15;s14;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;-1.4642,2.2442,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;-2.0024,.5853,0;-.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;3.2861,.5388,0;3.9299,1.7979,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-1.797,-.3933,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-1.0922,2.5783,0;-3.3291,.5715,0;-.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;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.8246,1.966,0;-.7348,8.3712,0;

Duplicates CHEMBL104595

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104595.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104595.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104595.sdf

Formula	C₂₀H₂₄FNO₃
MW	345.41
InChIKey	KSMFJPWAYPAKQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
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	3.21
logP	3.8742
PSA	51.46
MR	94.8428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.49802
PM7_Total_Energy_ev	-4318.40395
PM7_Electronic_Energy_ev	-34255.84611
PM7_Dipole_Debye	4.49693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	364.09
PM7_COSMO_Volue_cubic_ang	430.48
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.2191170092006214
OPENEYE_Name	(4~{R},6~{R})-6-[2-[2-(2-fluorophenyl)-5-isopropyl-pyrrol-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1ccc(c(c1)c2ccc(n2CCC3CC(CC(=O)O3)O)C(C)C)F
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(ccc2c2ccccc2F)C(C)C)OC(=O)C1
InChI	1/C20H24FNO3/c1-13(2)18-7-8-19(16-5-3-4-6-17(16)21)22(18)10-9-15-11-14(23)12-20(24)25-15/h3-8,13-15,23H,9-12H2,1-2H3
InChI_3D	1S/C20H24FNO3/c1-13(2)18-7-8-19(16-5-3-4-6-17(16)21)22(18)10-9-15-11-14(23)12-20(24)25-15/h3-8,13-15,23H,9-12H2,1-2H3/t14-,15-/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,6,5,18,19,13,12,20,14,15,7,8,10,9,11,25,21,24,22,23/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;s12s13;s13;;;s15;s18;s10s16s17;s9s10s19;d11;s11s15;s14;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;-1.4642,2.2442,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;-2.0024,.5853,0;-.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;3.2861,.5388,0;3.9299,1.7979,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-1.797,-.3933,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-1.0922,2.5783,0;-3.3291,.5715,0;-.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;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.8246,1.966,0;-.7348,8.3712,0;
Duplicates	CHEMBL104595
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104595.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104595.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104595.sdf