CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105103_s0_p0 (5303)

Formula C₁₈H₂₃FN₄O₄

MW 378.4

InChIKey DAGLPJRKIBBBCN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.2331

PSA 83.47

MR 103.211

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.60188

PM7_Total_Energy_ev -4911.55777

PM7_Electronic_Energy_ev -36776.24525

PM7_Dipole_Debye 4.25342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 395.03

PM7_COSMO_Volue_cubic_ang 440.43

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.9185799939283545

OPENEYE_Name ~{N}-[[(5~{S})-3-[4-[(5~{R})-5-[(dimethylamino)methyl]-4,5-dihydroisoxazol-3-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(cc(c1C2=NOC(C2)CN(C)C)F)N3C(=O)OC(C3)CNC(=O)C

Canonical_SMILES CN(C[C@@H]1ON=C(C1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C)C

InChI 1/C18H23FN4O4/c1-11(24)20-8-14-10-23(18(25)26-14)12-4-5-15(16(19)6-12)17-7-13(27-21-17)9-22(2)3/h4-6,13-14H,7-10H2,1-3H3,(H,20,24)/f/h20H

InChI_3D 1S/C18H23FN4O4/c1-11(24)20-8-14-10-23(18(25)26-14)12-4-5-15(16(19)6-12)17-7-13(27-21-17)9-22(2)3/h4-6,13-14H,7-10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1

AuxInfo 1/1/N:14,15,16,2,1,3,10,18,17,11,9,5,12,13,4,6,7,8,27,21,19,22,20,24,23,25,26/E:(2,3)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s7;;s10;s11;s9;;;s12;s13;d7;s5s8s11;s9s18;s15s16s17;d8;d9;s8s13;s12s19;s6;s1;s2;s3;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/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;4.3426,-3.2554,0;4.841,-7.2379,0;;3.0251,-4.2012,0;-.3065,.9518,0;3.8317,-4.7923,0;5.5041,-7.9865,0;-2.309,2.681,0;-.8102,3.5492,0;-.8077,1.8171,0;4.4947,-5.5408,0;1.3133,.9518,0;3.3409,-3.2509,0;5.1578,-6.2894,0;-1.309,2.6824,0;4.9347,-2.4495,0;3.8612,-7.4379,0;4.6468,-4.2126,0;.5008,1.5426,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;3.668,-1.4733,0;.0518,-.4973,0;-.4893,-.1031,0;2.5695,-3.9951,0;2.7729,-4.6329,0;-.7634,.7487,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;-2.3083,2.181,0;-2.3097,3.181,0;-2.809,2.6803,0;-.3768,3.2998,0;-1.2436,3.7985,0;-.5608,3.9825,0;-1.2404,1.5665,0;-.3751,2.0677,0;4.1205,-5.8724,0;4.869,-5.2093,0;5.6477,-6.1895,0;

Duplicates CHEMBL105103_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p0.sdf

Formula	C₁₈H₂₃FN₄O₄
MW	378.4
InChIKey	DAGLPJRKIBBBCN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.2331
PSA	83.47
MR	103.211
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.60188
PM7_Total_Energy_ev	-4911.55777
PM7_Electronic_Energy_ev	-36776.24525
PM7_Dipole_Debye	4.25342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	395.03
PM7_COSMO_Volue_cubic_ang	440.43
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.9185799939283545
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-[(5~{R})-5-[(dimethylamino)methyl]-4,5-dihydroisoxazol-3-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(cc(c1C2=NOC(C2)CN(C)C)F)N3C(=O)OC(C3)CNC(=O)C
Canonical_SMILES	CN(C[C@@H]1ON=C(C1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C)C
InChI	1/C18H23FN4O4/c1-11(24)20-8-14-10-23(18(25)26-14)12-4-5-15(16(19)6-12)17-7-13(27-21-17)9-22(2)3/h4-6,13-14H,7-10H2,1-3H3,(H,20,24)/f/h20H
InChI_3D	1S/C18H23FN4O4/c1-11(24)20-8-14-10-23(18(25)26-14)12-4-5-15(16(19)6-12)17-7-13(27-21-17)9-22(2)3/h4-6,13-14H,7-10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1
AuxInfo	1/1/N:14,15,16,2,1,3,10,18,17,11,9,5,12,13,4,6,7,8,27,21,19,22,20,24,23,25,26/E:(2,3)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s7;;s10;s11;s9;;;s12;s13;d7;s5s8s11;s9s18;s15s16s17;d8;d9;s8s13;s12s19;s6;s1;s2;s3;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/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;4.3426,-3.2554,0;4.841,-7.2379,0;;3.0251,-4.2012,0;-.3065,.9518,0;3.8317,-4.7923,0;5.5041,-7.9865,0;-2.309,2.681,0;-.8102,3.5492,0;-.8077,1.8171,0;4.4947,-5.5408,0;1.3133,.9518,0;3.3409,-3.2509,0;5.1578,-6.2894,0;-1.309,2.6824,0;4.9347,-2.4495,0;3.8612,-7.4379,0;4.6468,-4.2126,0;.5008,1.5426,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;3.668,-1.4733,0;.0518,-.4973,0;-.4893,-.1031,0;2.5695,-3.9951,0;2.7729,-4.6329,0;-.7634,.7487,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;-2.3083,2.181,0;-2.3097,3.181,0;-2.809,2.6803,0;-.3768,3.2998,0;-1.2436,3.7985,0;-.5608,3.9825,0;-1.2404,1.5665,0;-.3751,2.0677,0;4.1205,-5.8724,0;4.869,-5.2093,0;5.6477,-6.1895,0;
Duplicates	CHEMBL105103_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p0.sdf