CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186560 (2528411)

Formula C₁₇H₁₆FNO₃

MW 301.32

InChIKey BILSTKFCXCJQEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 2.8

logP 3.1836

PSA 49.77

MR 84.2798

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.24698

PM7_Total_Energy_ev -3841.50723

PM7_Electronic_Energy_ev -25528.75995

PM7_Dipole_Debye 6.43428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 318.41

PM7_COSMO_Volue_cubic_ang 345.1

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.677465294399234

OPENEYE_Name (5~{R})-3-[3-fluoro-4-(p-tolyl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one

SMILES c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)C

Canonical_SMILES OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)c1ccc(cc1)C

InChI 1/C17H16FNO3/c1-11-2-4-12(5-3-11)15-7-6-13(8-16(15)18)19-9-14(10-20)22-17(19)21/h2-8,14,20H,9-10H2,1H3

InChI_3D 1S/C17H16FNO3/c1-11-2-4-12(5-3-11)15-7-6-13(8-16(15)18)19-9-14(10-20)22-17(19)21/h2-8,14,20H,9-10H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:16,4,5,1,2,6,3,7,14,17,10,8,11,15,9,12,13,22,18,21,19,20/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;;;s14;s10;s15;s11s13s14;d13;s13s15;s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s21;/rC:4.3492,-3.1298,0;2.9489,-4.1541,0;3.1735,-1.5149,0;4.9427,-3.941,0;3.5424,-4.9654,0;2.5831,-.7077,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;4.5423,-4.863,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;5.1327,-5.6701,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;1.3595,-3.4583,0;4.5504,-2.672,0;2.4517,-4.2073,0;3.6706,-1.4618,0;5.4396,-3.8857,0;3.3392,-5.4223,0;2.7863,-.2509,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;5.5363,-5.3749,0;4.7292,-5.9653,0;5.4279,-6.0736,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.1848,3.3308,0;

Duplicates CHEMBL5186560

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186560.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186560.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186560.sdf

Formula	C₁₇H₁₆FNO₃
MW	301.32
InChIKey	BILSTKFCXCJQEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	2.8
logP	3.1836
PSA	49.77
MR	84.2798
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.24698
PM7_Total_Energy_ev	-3841.50723
PM7_Electronic_Energy_ev	-25528.75995
PM7_Dipole_Debye	6.43428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	318.41
PM7_COSMO_Volue_cubic_ang	345.1
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.677465294399234
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-(p-tolyl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)C
Canonical_SMILES	OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)c1ccc(cc1)C
InChI	1/C17H16FNO3/c1-11-2-4-12(5-3-11)15-7-6-13(8-16(15)18)19-9-14(10-20)22-17(19)21/h2-8,14,20H,9-10H2,1H3
InChI_3D	1S/C17H16FNO3/c1-11-2-4-12(5-3-11)15-7-6-13(8-16(15)18)19-9-14(10-20)22-17(19)21/h2-8,14,20H,9-10H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:16,4,5,1,2,6,3,7,14,17,10,8,11,15,9,12,13,22,18,21,19,20/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;;;s14;s10;s15;s11s13s14;d13;s13s15;s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s21;/rC:4.3492,-3.1298,0;2.9489,-4.1541,0;3.1735,-1.5149,0;4.9427,-3.941,0;3.5424,-4.9654,0;2.5831,-.7077,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;4.5423,-4.863,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;5.1327,-5.6701,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;1.3595,-3.4583,0;4.5504,-2.672,0;2.4517,-4.2073,0;3.6706,-1.4618,0;5.4396,-3.8857,0;3.3392,-5.4223,0;2.7863,-.2509,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;5.5363,-5.3749,0;4.7292,-5.9653,0;5.4279,-6.0736,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5186560
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186560.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186560.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186560.sdf