CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189644_m2_p7 (2531739)

Formula C₁₅H₁₅FN₂O₅

MW 322.29

InChIKey IJPBHQSALJTFGU-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP -0.7923

PSA 103.68

MR 82.065

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.97894

PM7_Total_Energy_ev -4356.79575

PM7_Electronic_Energy_ev -27401.08578

PM7_Dipole_Debye 10.05885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 339.31

PM7_COSMO_Volue_cubic_ang 360.66

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -5.351

PM7_Electronigativity_ev 5.351

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.698424308964092

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

SMILES C(#CC[NH2+]CC(=O)[O-])c1ccc(cc1F)N2C(=O)OC(C2)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CC[NH2+]CC(=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/h17H

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)/p+1/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:m/E:m/rA:38cCCCCCCCCCCCCCCCNN+OOOO-OFHHHHHHHHHHHHHHH/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;s22;s17;/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;6.3074,-7.2759,0;;-.3065,.9519,0;4.5362,-4.8546,0;5.717,-6.4688,0;-1.1836,2.4662,0;1.0014,0,0;5.1266,-5.6617,0;2.2646,1.2597,0;5.9037,-8.1908,0;.5007,1.5426,0;7.3016,-7.1681,0;-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;5.3135,-6.764,0;6.1205,-6.1736,0;-1.6163,2.2156,0;-.751,2.7168,0;5.5301,-5.3665,0;-2.1848,3.3308,0;4.723,-5.9569,0;

Duplicates CHEMBL5189644_m2_p7;CHEMBL5222007_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p7.sdf

Formula	C₁₅H₁₅FN₂O₅
MW	322.29
InChIKey	IJPBHQSALJTFGU-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	-0.7923
PSA	103.68
MR	82.065
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.97894
PM7_Total_Energy_ev	-4356.79575
PM7_Electronic_Energy_ev	-27401.08578
PM7_Dipole_Debye	10.05885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	339.31
PM7_COSMO_Volue_cubic_ang	360.66
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-5.351
PM7_Electronigativity_ev	5.351
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.698424308964092
OPENEYE_Name	2-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynylammonio]acetate
SMILES	C(#CC[NH2+]CC(=O)[O-])c1ccc(cc1F)N2C(=O)OC(C2)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CC[NH2+]CC(=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/h17H
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)/p+1/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:m/E:m/rA:38cCCCCCCCCCCCCCCCNN+OOOO-OFHHHHHHHHHHHHHHH/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;s22;s17;/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;6.3074,-7.2759,0;;-.3065,.9519,0;4.5362,-4.8546,0;5.717,-6.4688,0;-1.1836,2.4662,0;1.0014,0,0;5.1266,-5.6617,0;2.2646,1.2597,0;5.9037,-8.1908,0;.5007,1.5426,0;7.3016,-7.1681,0;-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;5.3135,-6.764,0;6.1205,-6.1736,0;-1.6163,2.2156,0;-.751,2.7168,0;5.5301,-5.3665,0;-2.1848,3.3308,0;4.723,-5.9569,0;
Duplicates	CHEMBL5189644_m2_p7;CHEMBL5222007_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189644_m2_p7.sdf