CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189644_m2_p0 (2531738)

Formula C₁₅H₁₅FN₂O₅

MW 322.29

InChIKey IJPBHQSALJTFGU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP 0.6248

PSA 99.1

MR 80.8073

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.37879

PM7_Total_Energy_ev -4357.80629

PM7_Electronic_Energy_ev -27083.62666

PM7_Dipole_Debye 4.42927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 343.53

PM7_COSMO_Volue_cubic_ang 358.83

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.8833863420709287

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

SMILES C(#CCNCC(=O)O)c1ccc(cc1F)N2C(=O)OC(C2)CO

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

InChI 1/C15H15FN2O5/c16-13-6-11(18-8-12(9-19)23-15(18)22)4-3-10(13)2-1-5-17-7-14(20)21/h3-4,6,12,17,19H,5,7-9H2,(H,20,21)/f/h20H

InChI_3D 1S/C15H15FN2O5/c16-13-6-11(18-8-12(9-19)23-15(18)22)4-3-10(13)2-1-5-17-7-14(20)21/h3-4,6,12,17,19H,5,7-9H2,(H,20,21)/t12-/m1/s1

AuxInfo 1/1/N:2,1,3,4,13,5,14,11,15,6,7,12,8,10,9,23,17,16,22,19,21,18,20/E:(20,21)/F:2,1,3,4,13,5,14,11,15,6,7,12,8,10,9,23,17,16,22,21,19,18,20/rA:38cCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;s2;s10;s12;s7s9s11;s13s14;d9;d10;s9s12;s10;s15;s8;s3;s4;s5;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s21;s22;/rC:3.3553,-3.2404,0;3.9457,-4.0475,0;3.1735,-1.5149,0;2.5831,-.7077,0;1.1797,-1.7281,0;2.7649,-2.4333,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;7.1149,-5.4462,0;;-.3065,.9519,0;4.5362,-4.8546,0;6.1208,-5.5539,0;-1.1836,2.4662,0;1.0014,0,0;5.1266,-5.6617,0;2.2646,1.2597,0;7.7054,-6.2533,0;.5007,1.5426,0;7.5187,-4.5313,0;-1.6848,3.3315,0;1.3595,-3.4583,0;3.6706,-1.4618,0;2.7863,-.2509,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;4.9397,-4.5594,0;4.1326,-5.1498,0;6.1746,-6.051,0;6.0669,-5.0568,0;-1.6163,2.2156,0;-.751,2.7168,0;4.9247,-6.1191,0;8.0158,-4.4774,0;-2.1848,3.3308,0;

Duplicates CHEMBL5189644_m2_p0;CHEMBL5222007_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p0.sdf

Formula	C₁₅H₁₅FN₂O₅
MW	322.29
InChIKey	IJPBHQSALJTFGU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	0.6248
PSA	99.1
MR	80.8073
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.37879
PM7_Total_Energy_ev	-4357.80629
PM7_Electronic_Energy_ev	-27083.62666
PM7_Dipole_Debye	4.42927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	343.53
PM7_COSMO_Volue_cubic_ang	358.83
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.8833863420709287
OPENEYE_Name	2-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynylamino]acetic acid
SMILES	C(#CCNCC(=O)O)c1ccc(cc1F)N2C(=O)OC(C2)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CCNCC(=O)O
InChI	1/C15H15FN2O5/c16-13-6-11(18-8-12(9-19)23-15(18)22)4-3-10(13)2-1-5-17-7-14(20)21/h3-4,6,12,17,19H,5,7-9H2,(H,20,21)/f/h20H
InChI_3D	1S/C15H15FN2O5/c16-13-6-11(18-8-12(9-19)23-15(18)22)4-3-10(13)2-1-5-17-7-14(20)21/h3-4,6,12,17,19H,5,7-9H2,(H,20,21)/t12-/m1/s1
AuxInfo	1/1/N:2,1,3,4,13,5,14,11,15,6,7,12,8,10,9,23,17,16,22,19,21,18,20/E:(20,21)/F:2,1,3,4,13,5,14,11,15,6,7,12,8,10,9,23,17,16,22,21,19,18,20/rA:38cCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;s2;s10;s12;s7s9s11;s13s14;d9;d10;s9s12;s10;s15;s8;s3;s4;s5;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s21;s22;/rC:3.3553,-3.2404,0;3.9457,-4.0475,0;3.1735,-1.5149,0;2.5831,-.7077,0;1.1797,-1.7281,0;2.7649,-2.4333,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;7.1149,-5.4462,0;;-.3065,.9519,0;4.5362,-4.8546,0;6.1208,-5.5539,0;-1.1836,2.4662,0;1.0014,0,0;5.1266,-5.6617,0;2.2646,1.2597,0;7.7054,-6.2533,0;.5007,1.5426,0;7.5187,-4.5313,0;-1.6848,3.3315,0;1.3595,-3.4583,0;3.6706,-1.4618,0;2.7863,-.2509,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;4.9397,-4.5594,0;4.1326,-5.1498,0;6.1746,-6.051,0;6.0669,-5.0568,0;-1.6163,2.2156,0;-.751,2.7168,0;4.9247,-6.1191,0;8.0158,-4.4774,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5189644_m2_p0;CHEMBL5222007_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p0.sdf