CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105028 (5233)

Formula C₁₇H₁₆FN₃O₆

MW 377.33

InChIKey SYGDJJBHXWNWRW-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 2.1845

PSA 110.97

MR 92.1082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.79702

PM7_Total_Energy_ev -5098.30807

PM7_Electronic_Energy_ev -35148.1758

PM7_Dipole_Debye 6.02701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 378.96

PM7_COSMO_Volue_cubic_ang 408.79

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 3.4166159825115376

OPENEYE_Name methyl 3-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]isoxazole-5-carboxylate

SMILES c1cc(cc(c1c2cc(on2)C(=O)OC)F)N3C(=O)OC(C3)CNC(=O)C

Canonical_SMILES COC(=O)c1onc(c1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C

InChI 1/C17H16FN3O6/c1-9(22)19-7-11-8-21(17(24)26-11)10-3-4-12(13(18)5-10)14-6-15(27-20-14)16(23)25-2/h3-6,11H,7-8H2,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H16FN3O6/c1-9(22)19-7-11-8-21(17(24)26-11)10-3-4-12(13(18)5-10)14-6-15(27-20-14)16(23)25-2/h3-6,11H,7-8H2,1-2H3,(H,19,22)/t11-/m0/s1

AuxInfo 1/1/N:15,16,2,1,3,4,17,13,12,6,14,5,7,8,9,11,10,27,20,18,19,23,22,21,26,25,24/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4s5;d4;;s9;;;s13;s12;;s14;d8;s6s10s13;s12s17;d10;d11;d12;s9s18;s10s14;s11s16;s7;s1;s2;s3;s4;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;3.1704,-1.522,0;;1.5883,-.8097,0;2.7577,-2.4386,0;2.5878,-.7029,0;1.0015,0,0;-.3065,.9518,0;4.3426,-3.2554,0;-1.2577,1.2604,0;4.841,-7.2379,0;3.0251,-4.2012,0;3.8317,-4.7923,0;5.5041,-7.9865,0;-2.9517,.8996,0;4.4947,-5.5408,0;1.3133,.9518,0;3.3409,-3.2509,0;5.1578,-6.2894,0;4.9347,-2.4495,0;-1.466,2.2385,0;3.8612,-7.4379,0;.5008,1.5426,0;4.6468,-4.2126,0;-2.0006,.591,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;3.668,-1.4733,0;-.2944,-.4041,0;2.5695,-3.9951,0;2.7729,-4.6329,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;4.1205,-5.8724,0;4.869,-5.2093,0;5.6477,-6.1895,0;

Duplicates CHEMBL105028

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105028.sdf

Formula	C₁₇H₁₆FN₃O₆
MW	377.33
InChIKey	SYGDJJBHXWNWRW-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	2.1845
PSA	110.97
MR	92.1082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.79702
PM7_Total_Energy_ev	-5098.30807
PM7_Electronic_Energy_ev	-35148.1758
PM7_Dipole_Debye	6.02701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	378.96
PM7_COSMO_Volue_cubic_ang	408.79
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	3.4166159825115376
OPENEYE_Name	methyl 3-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]isoxazole-5-carboxylate
SMILES	c1cc(cc(c1c2cc(on2)C(=O)OC)F)N3C(=O)OC(C3)CNC(=O)C
Canonical_SMILES	COC(=O)c1onc(c1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C
InChI	1/C17H16FN3O6/c1-9(22)19-7-11-8-21(17(24)26-11)10-3-4-12(13(18)5-10)14-6-15(27-20-14)16(23)25-2/h3-6,11H,7-8H2,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H16FN3O6/c1-9(22)19-7-11-8-21(17(24)26-11)10-3-4-12(13(18)5-10)14-6-15(27-20-14)16(23)25-2/h3-6,11H,7-8H2,1-2H3,(H,19,22)/t11-/m0/s1
AuxInfo	1/1/N:15,16,2,1,3,4,17,13,12,6,14,5,7,8,9,11,10,27,20,18,19,23,22,21,26,25,24/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4s5;d4;;s9;;;s13;s12;;s14;d8;s6s10s13;s12s17;d10;d11;d12;s9s18;s10s14;s11s16;s7;s1;s2;s3;s4;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;3.1704,-1.522,0;;1.5883,-.8097,0;2.7577,-2.4386,0;2.5878,-.7029,0;1.0015,0,0;-.3065,.9518,0;4.3426,-3.2554,0;-1.2577,1.2604,0;4.841,-7.2379,0;3.0251,-4.2012,0;3.8317,-4.7923,0;5.5041,-7.9865,0;-2.9517,.8996,0;4.4947,-5.5408,0;1.3133,.9518,0;3.3409,-3.2509,0;5.1578,-6.2894,0;4.9347,-2.4495,0;-1.466,2.2385,0;3.8612,-7.4379,0;.5008,1.5426,0;4.6468,-4.2126,0;-2.0006,.591,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;3.668,-1.4733,0;-.2944,-.4041,0;2.5695,-3.9951,0;2.7729,-4.6329,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;4.1205,-5.8724,0;4.869,-5.2093,0;5.6477,-6.1895,0;
Duplicates	CHEMBL105028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105028.sdf