CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104038 (4162)

Formula C₁₉H₂₂FNO₃

MW 331.39

InChIKey SNRLXLKLVVFAQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

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 2.93

logP 3.4493

PSA 51.46

MR 90.0358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.69189

PM7_Total_Energy_ev -4168.56389

PM7_Electronic_Energy_ev -30748.73367

PM7_Dipole_Debye 6.60651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 355.34

PM7_COSMO_Volue_cubic_ang 406.91

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.2944999702558

OPENEYE_Name (4~{R},6~{R})-6-[3-[2-(4-fluorophenyl)-5-methyl-pyrrol-1-yl]propyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1cc(ccc1c2ccc(n2CCCC3CC(CC(=O)O3)O)C)F

Canonical_SMILES O[C@@H]1C[C@@H](CCCn2c(C)ccc2c2ccc(cc2)F)OC(=O)C1

InChI 1/C19H22FNO3/c1-13-4-9-18(14-5-7-15(20)8-6-14)21(13)10-2-3-17-11-16(22)12-19(23)24-17/h4-9,16-17,22H,2-3,10-12H2,1H3

InChI_3D 1S/C19H22FNO3/c1-13-4-9-18(14-5-7-15(20)8-6-14)21(13)10-2-3-17-11-16(22)12-19(23)24-17/h4-9,16-17,22H,2-3,10-12H2,1H3/t16-,17-/m1/s1

AuxInfo 1/0/N:16,18,17,6,1,2,3,4,5,19,13,12,10,7,8,14,15,9,11,24,20,23,21,22/E:(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s12s13;s13;s10;s15;s17;s18;s9s10s19;d11;s11s15;s14;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/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;2.1206,6.8949,0;1.7717,7.8376,0;.1446,7.2353,0;.7854,8.003,0;.4935,6.2926,0;2.2648,1.2595,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1069,6.7295,0;1.4833,6.1176,0;-.734,8.8712,0;-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;1.768,8.3376,0;2.2635,7.9276,0;-.2873,6.9833,0;-.1782,7.6172,0;.9534,8.4739,0;.0014,6.2041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7363,9.3712,0;

Duplicates CHEMBL104038

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104038.sdf

Formula	C₁₉H₂₂FNO₃
MW	331.39
InChIKey	SNRLXLKLVVFAQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
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	2.93
logP	3.4493
PSA	51.46
MR	90.0358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.69189
PM7_Total_Energy_ev	-4168.56389
PM7_Electronic_Energy_ev	-30748.73367
PM7_Dipole_Debye	6.60651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	355.34
PM7_COSMO_Volue_cubic_ang	406.91
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.2944999702558
OPENEYE_Name	(4~{R},6~{R})-6-[3-[2-(4-fluorophenyl)-5-methyl-pyrrol-1-yl]propyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1c2ccc(n2CCCC3CC(CC(=O)O3)O)C)F
Canonical_SMILES	O[C@@H]1C[C@@H](CCCn2c(C)ccc2c2ccc(cc2)F)OC(=O)C1
InChI	1/C19H22FNO3/c1-13-4-9-18(14-5-7-15(20)8-6-14)21(13)10-2-3-17-11-16(22)12-19(23)24-17/h4-9,16-17,22H,2-3,10-12H2,1H3
InChI_3D	1S/C19H22FNO3/c1-13-4-9-18(14-5-7-15(20)8-6-14)21(13)10-2-3-17-11-16(22)12-19(23)24-17/h4-9,16-17,22H,2-3,10-12H2,1H3/t16-,17-/m1/s1
AuxInfo	1/0/N:16,18,17,6,1,2,3,4,5,19,13,12,10,7,8,14,15,9,11,24,20,23,21,22/E:(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s12s13;s13;s10;s15;s17;s18;s9s10s19;d11;s11s15;s14;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/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;2.1206,6.8949,0;1.7717,7.8376,0;.1446,7.2353,0;.7854,8.003,0;.4935,6.2926,0;2.2648,1.2595,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1069,6.7295,0;1.4833,6.1176,0;-.734,8.8712,0;-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;1.768,8.3376,0;2.2635,7.9276,0;-.2873,6.9833,0;-.1782,7.6172,0;.9534,8.4739,0;.0014,6.2041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7363,9.3712,0;
Duplicates	CHEMBL104038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104038.sdf