CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191488 (2533820)

Formula C₁₉H₂₂FNO₅

MW 363.39

InChIKey XNIDUQFKMFHWRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.5391

PSA 76.07

MR 96.4868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.08934

PM7_Total_Energy_ev -4758.26876

PM7_Electronic_Energy_ev -34341.10519

PM7_Dipole_Debye 5.97575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 386.59

PM7_COSMO_Volue_cubic_ang 439.86

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.7085912001897534

OPENEYE_Name ethyl 5-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]-2,2-dimethyl-pent-4-ynoate

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

Canonical_SMILES CCOC(=O)C(CC#Cc1ccc(cc1F)N1C[C@@H](OC1=O)CO)(C)C

InChI 1/C19H22FNO5/c1-4-25-17(23)19(2,3)9-5-6-13-7-8-14(10-16(13)20)21-11-15(12-22)26-18(21)24/h7-8,10,15,22H,4,9,11-12H2,1-3H3

InChI_3D 1S/C19H22FNO5/c1-4-25-17(23)19(2,3)9-5-6-13-7-8-14(10-16(13)20)21-11-15(12-22)26-18(21)24/h7-8,10,15,22H,4,9,11-12H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:13,14,15,18,2,1,3,4,16,5,11,17,6,7,12,8,10,9,19,26,20,24,22,21,25,23/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;;;;s2;s12;s13;s10s14s15s16;s7s9s11;d9;d10;s9s12;s17;s10s18;s8;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s24;/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;5.717,-6.4688,0;;-.3065,.9519,0;7.892,-7.9752,0;4.3195,-6.2521,0;5.9337,-5.0713,0;4.5362,-4.8546,0;-1.1836,2.4662,0;7.3016,-7.1681,0;5.1266,-5.6617,0;1.0014,0,0;2.2646,1.2597,0;5.3132,-7.3837,0;.5007,1.5426,0;-1.6848,3.3315,0;6.7112,-6.361,0;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;7.4885,-8.2704,0;8.2956,-7.68,0;8.1872,-8.3788,0;4.6147,-6.6557,0;4.0243,-5.8486,0;3.9159,-6.5473,0;5.6385,-4.6677,0;6.2289,-5.4748,0;6.3372,-4.7761,0;4.9397,-4.5594,0;4.1326,-5.1498,0;-1.6163,2.2156,0;-.751,2.7168,0;6.898,-7.4633,0;7.7051,-6.8729,0;-2.1848,3.3308,0;

Duplicates CHEMBL5191488

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191488.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191488.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191488.sdf

Formula	C₁₉H₂₂FNO₅
MW	363.39
InChIKey	XNIDUQFKMFHWRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.5391
PSA	76.07
MR	96.4868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.08934
PM7_Total_Energy_ev	-4758.26876
PM7_Electronic_Energy_ev	-34341.10519
PM7_Dipole_Debye	5.97575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	386.59
PM7_COSMO_Volue_cubic_ang	439.86
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.7085912001897534
OPENEYE_Name	ethyl 5-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]-2,2-dimethyl-pent-4-ynoate
SMILES	C(#CCC(C(=O)OCC)(C)C)c1ccc(cc1F)N2C(=O)OC(C2)CO
Canonical_SMILES	CCOC(=O)C(CC#Cc1ccc(cc1F)N1C[C@@H](OC1=O)CO)(C)C
InChI	1/C19H22FNO5/c1-4-25-17(23)19(2,3)9-5-6-13-7-8-14(10-16(13)20)21-11-15(12-22)26-18(21)24/h7-8,10,15,22H,4,9,11-12H2,1-3H3
InChI_3D	1S/C19H22FNO5/c1-4-25-17(23)19(2,3)9-5-6-13-7-8-14(10-16(13)20)21-11-15(12-22)26-18(21)24/h7-8,10,15,22H,4,9,11-12H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:13,14,15,18,2,1,3,4,16,5,11,17,6,7,12,8,10,9,19,26,20,24,22,21,25,23/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;;;;s2;s12;s13;s10s14s15s16;s7s9s11;d9;d10;s9s12;s17;s10s18;s8;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s24;/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;5.717,-6.4688,0;;-.3065,.9519,0;7.892,-7.9752,0;4.3195,-6.2521,0;5.9337,-5.0713,0;4.5362,-4.8546,0;-1.1836,2.4662,0;7.3016,-7.1681,0;5.1266,-5.6617,0;1.0014,0,0;2.2646,1.2597,0;5.3132,-7.3837,0;.5007,1.5426,0;-1.6848,3.3315,0;6.7112,-6.361,0;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;7.4885,-8.2704,0;8.2956,-7.68,0;8.1872,-8.3788,0;4.6147,-6.6557,0;4.0243,-5.8486,0;3.9159,-6.5473,0;5.6385,-4.6677,0;6.2289,-5.4748,0;6.3372,-4.7761,0;4.9397,-4.5594,0;4.1326,-5.1498,0;-1.6163,2.2156,0;-.751,2.7168,0;6.898,-7.4633,0;7.7051,-6.8729,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5191488
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191488.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191488.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191488.sdf