CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189056 (2531088)

Formula C₁₇H₁₆FNO₄

MW 317.32

InChIKey YHNGSMNQLSNODL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.3675

PSA 70

MR 85.4416

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.6797

PM7_Total_Energy_ev -4136.49647

PM7_Electronic_Energy_ev -27590.35182

PM7_Dipole_Debye 4.52608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 328.16

PM7_COSMO_Volue_cubic_ang 355.64

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 2.768227846593616

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

SMILES c1cc(cc(c1)CO)c2ccc(cc2F)N3C(=O)OC(C3)CO

Canonical_SMILES OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)c1cccc(c1)CO

InChI 1/C17H16FNO4/c18-16-7-13(19-8-14(10-21)23-17(19)22)4-5-15(16)12-3-1-2-11(6-12)9-20/h1-7,14,20-21H,8-10H2

InChI_3D 1S/C17H16FNO4/c18-16-7-13(19-8-14(10-21)23-17(19)22)4-5-15(16)12-3-1-2-11(6-12)9-20/h1-7,14,20-21H,8-10H2/t14-/m1/s1

AuxInfo 1/0/N:1,4,2,5,3,6,7,14,16,17,10,8,11,15,9,12,13,23,18,21,22,19,20/rA:39cCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;;s14;s10;s15;s11s13s14;d13;s13s15;s16;s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s17;s17;s21;s22;/rC:4.9436,-3.9386,0;4.3497,-3.1341,0;3.1735,-1.5149,0;4.5391,-4.8588,0;2.5831,-.7077,0;2.9508,-4.1606,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;3.5406,-4.9745,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;3.1382,-5.89,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;2.7358,-6.8054,0;-1.6848,3.3315,0;1.3595,-3.4583,0;5.4406,-3.8833,0;4.5509,-2.6764,0;3.6706,-1.4618,0;4.8361,-5.2611,0;2.7863,-.2509,0;2.4536,-4.2138,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;3.5959,-6.0912,0;2.6805,-5.6887,0;-1.6163,2.2156,0;-.751,2.7168,0;3.0316,-7.2085,0;-2.1848,3.3308,0;

Duplicates CHEMBL5189056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189056.sdf

Formula	C₁₇H₁₆FNO₄
MW	317.32
InChIKey	YHNGSMNQLSNODL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.3675
PSA	70
MR	85.4416
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.6797
PM7_Total_Energy_ev	-4136.49647
PM7_Electronic_Energy_ev	-27590.35182
PM7_Dipole_Debye	4.52608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	328.16
PM7_COSMO_Volue_cubic_ang	355.64
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	2.768227846593616
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(cc(c1)CO)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)c1cccc(c1)CO
InChI	1/C17H16FNO4/c18-16-7-13(19-8-14(10-21)23-17(19)22)4-5-15(16)12-3-1-2-11(6-12)9-20/h1-7,14,20-21H,8-10H2
InChI_3D	1S/C17H16FNO4/c18-16-7-13(19-8-14(10-21)23-17(19)22)4-5-15(16)12-3-1-2-11(6-12)9-20/h1-7,14,20-21H,8-10H2/t14-/m1/s1
AuxInfo	1/0/N:1,4,2,5,3,6,7,14,16,17,10,8,11,15,9,12,13,23,18,21,22,19,20/rA:39cCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;;s14;s10;s15;s11s13s14;d13;s13s15;s16;s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s17;s17;s21;s22;/rC:4.9436,-3.9386,0;4.3497,-3.1341,0;3.1735,-1.5149,0;4.5391,-4.8588,0;2.5831,-.7077,0;2.9508,-4.1606,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;3.5406,-4.9745,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;3.1382,-5.89,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;2.7358,-6.8054,0;-1.6848,3.3315,0;1.3595,-3.4583,0;5.4406,-3.8833,0;4.5509,-2.6764,0;3.6706,-1.4618,0;4.8361,-5.2611,0;2.7863,-.2509,0;2.4536,-4.2138,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;3.5959,-6.0912,0;2.6805,-5.6887,0;-1.6163,2.2156,0;-.751,2.7168,0;3.0316,-7.2085,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5189056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189056.sdf