CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106544_s0 (6911)

Formula C₂₀H₁₉FN₄O₄

MW 398.39

InChIKey SKADUEYHFDHYKW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.4392

PSA 93.12

MR 108.176

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.86303

PM7_Total_Energy_ev -5102.80544

PM7_Electronic_Energy_ev -37832.32412

PM7_Dipole_Debye 5.06551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 402.86

PM7_COSMO_Volue_cubic_ang 446.23

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 3.027697684906795

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

SMILES c1ccnc(c1)C2CC(=NO2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C

Canonical_SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)C1=NO[C@H](C1)c1ccccn1

InChI 1/C20H19FN4O4/c1-12(26)23-10-14-11-25(20(27)28-14)13-5-6-15(16(21)8-13)18-9-19(29-24-18)17-4-2-3-7-22-17/h2-8,14,19H,9-11H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C20H19FN4O4/c1-12(26)23-10-14-11-25(20(27)28-14)13-5-6-15(16(21)8-13)18-9-19(29-24-18)17-4-2-3-7-22-17/h2-8,14,19H,9-11H2,1H3,(H,23,26)/t14-,19+/m0/s1

AuxInfo 1/1/N:19,1,2,5,4,3,7,6,15,20,16,14,9,18,8,10,11,12,17,13,29,21,24,22,23,26,25,27,28/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5;s8;;;s12;;s11s15;s16;s14;s18;d7s11;d12;s9s13s16;s14s20;d13;d14;s13s18;s17s22;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s24;/rC:;-.8675,.4975,0;2.7599,5.6861,0;2.4532,6.6379,0;.8675,.4975,0;.8002,6.1104,0;-.8675,1.5027,0;2.0834,4.9426,0;1.4767,6.8538,0;1.1001,5.151,0;.8675,1.5027,0;2.3902,3.9909,0;1.7693,8.6126,0;-1.2784,12.127,0;1.7986,3.1827,0;.2235,8.1217,0;2.3856,2.3732,0;.2318,9.1217,0;-1.4822,13.106,0;-.1249,10.835,0;0,2.0104,0;3.3424,3.6803,0;1.1741,7.807,0;-.3287,11.814,0;2.7692,8.6057,0;-2.0244,11.461,0;1.1837,9.4288,0;3.3392,2.6757,0;.427,4.4114,0;0,-.5,0;-1.3001,.2469,0;3.2486,5.5802,0;2.7897,7.0077,0;1.3001,.2469,0;.312,6.2184,0;-1.3012,1.7514,0;1.4279,3.5183,0;1.4264,2.8488,0;.1164,7.6333,0;-.2734,8.1777,0;2.5867,1.9154,0;-.2658,9.0726,0;-1.9717,13.0041,0;-.9927,13.2079,0;-1.5841,13.5955,0;-.6144,10.7331,0;.3646,10.9369,0;.0443,12.147,0;

Duplicates CHEMBL106544_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106544_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106544_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106544_s0.sdf

Formula	C₂₀H₁₉FN₄O₄
MW	398.39
InChIKey	SKADUEYHFDHYKW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.4392
PSA	93.12
MR	108.176
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.86303
PM7_Total_Energy_ev	-5102.80544
PM7_Electronic_Energy_ev	-37832.32412
PM7_Dipole_Debye	5.06551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	402.86
PM7_COSMO_Volue_cubic_ang	446.23
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	3.027697684906795
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[(5~{R})-5-(2-pyridyl)-4,5-dihydroisoxazol-3-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1ccnc(c1)C2CC(=NO2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)C1=NO[C@H](C1)c1ccccn1
InChI	1/C20H19FN4O4/c1-12(26)23-10-14-11-25(20(27)28-14)13-5-6-15(16(21)8-13)18-9-19(29-24-18)17-4-2-3-7-22-17/h2-8,14,19H,9-11H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C20H19FN4O4/c1-12(26)23-10-14-11-25(20(27)28-14)13-5-6-15(16(21)8-13)18-9-19(29-24-18)17-4-2-3-7-22-17/h2-8,14,19H,9-11H2,1H3,(H,23,26)/t14-,19+/m0/s1
AuxInfo	1/1/N:19,1,2,5,4,3,7,6,15,20,16,14,9,18,8,10,11,12,17,13,29,21,24,22,23,26,25,27,28/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5;s8;;;s12;;s11s15;s16;s14;s18;d7s11;d12;s9s13s16;s14s20;d13;d14;s13s18;s17s22;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s24;/rC:;-.8675,.4975,0;2.7599,5.6861,0;2.4532,6.6379,0;.8675,.4975,0;.8002,6.1104,0;-.8675,1.5027,0;2.0834,4.9426,0;1.4767,6.8538,0;1.1001,5.151,0;.8675,1.5027,0;2.3902,3.9909,0;1.7693,8.6126,0;-1.2784,12.127,0;1.7986,3.1827,0;.2235,8.1217,0;2.3856,2.3732,0;.2318,9.1217,0;-1.4822,13.106,0;-.1249,10.835,0;0,2.0104,0;3.3424,3.6803,0;1.1741,7.807,0;-.3287,11.814,0;2.7692,8.6057,0;-2.0244,11.461,0;1.1837,9.4288,0;3.3392,2.6757,0;.427,4.4114,0;0,-.5,0;-1.3001,.2469,0;3.2486,5.5802,0;2.7897,7.0077,0;1.3001,.2469,0;.312,6.2184,0;-1.3012,1.7514,0;1.4279,3.5183,0;1.4264,2.8488,0;.1164,7.6333,0;-.2734,8.1777,0;2.5867,1.9154,0;-.2658,9.0726,0;-1.9717,13.0041,0;-.9927,13.2079,0;-1.5841,13.5955,0;-.6144,10.7331,0;.3646,10.9369,0;.0443,12.147,0;
Duplicates	CHEMBL106544_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106544_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106544_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106544_s0.sdf