CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195466 (2538189)

Formula C₁₇H₁₄FNO₅

MW 331.3

InChIKey NQENNSZYPCFEEB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.5734

PSA 87.07

MR 86.2731

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.36191

PM7_Total_Energy_ev -4405.20296

PM7_Electronic_Energy_ev -28901.32089

PM7_Dipole_Debye 5.50177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 331.01

PM7_COSMO_Volue_cubic_ang 362.6

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 3.2858741794310724

OPENEYE_Name 4-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]benzoic acid

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

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)C(=O)O

InChI 1/C17H14FNO5/c18-15-7-12(19-8-13(9-20)24-17(19)23)5-6-14(15)10-1-3-11(4-2-10)16(21)22/h1-7,13,20H,8-9H2,(H,21,22)/f/h21H

InChI_3D 1S/C17H14FNO5/c18-15-7-12(19-8-13(9-20)24-17(19)23)5-6-14(15)10-1-3-11(4-2-10)16(21)22/h1-7,13,20H,8-9H2,(H,21,22)/t13-/m1/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,15,17,8,10,11,16,9,12,14,13,24,18,23,20,22,19,21/E:(1,2)(3,4)(21,22)/F:1,2,4,5,6,3,7,15,17,8,10,11,16,9,12,14,13,24,18,23,22,20,19,21/E:(1,2)(3,4)/rA:38cCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;;s10;;s15;s16;s11s13s15;d13;d14;s13s16;s14;s17;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s22;s23;/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;5.1327,-5.6701,0;;-.3065,.9519,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;4.729,-6.585,0;.5007,1.5426,0;6.1269,-5.5623,0;-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;-1.6163,2.2156,0;-.751,2.7168,0;6.4221,-5.9659,0;-2.1848,3.3308,0;

Duplicates CHEMBL5195466

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195466.sdf

Formula	C₁₇H₁₄FNO₅
MW	331.3
InChIKey	NQENNSZYPCFEEB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.5734
PSA	87.07
MR	86.2731
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.36191
PM7_Total_Energy_ev	-4405.20296
PM7_Electronic_Energy_ev	-28901.32089
PM7_Dipole_Debye	5.50177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	331.01
PM7_COSMO_Volue_cubic_ang	362.6
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	3.2858741794310724
OPENEYE_Name	4-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)C(=O)O
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)C(=O)O
InChI	1/C17H14FNO5/c18-15-7-12(19-8-13(9-20)24-17(19)23)5-6-14(15)10-1-3-11(4-2-10)16(21)22/h1-7,13,20H,8-9H2,(H,21,22)/f/h21H
InChI_3D	1S/C17H14FNO5/c18-15-7-12(19-8-13(9-20)24-17(19)23)5-6-14(15)10-1-3-11(4-2-10)16(21)22/h1-7,13,20H,8-9H2,(H,21,22)/t13-/m1/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,15,17,8,10,11,16,9,12,14,13,24,18,23,20,22,19,21/E:(1,2)(3,4)(21,22)/F:1,2,4,5,6,3,7,15,17,8,10,11,16,9,12,14,13,24,18,23,22,20,19,21/E:(1,2)(3,4)/rA:38cCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;;s10;;s15;s16;s11s13s15;d13;d14;s13s16;s14;s17;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s22;s23;/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;5.1327,-5.6701,0;;-.3065,.9519,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;4.729,-6.585,0;.5007,1.5426,0;6.1269,-5.5623,0;-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;-1.6163,2.2156,0;-.751,2.7168,0;6.4221,-5.9659,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5195466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195466.sdf