CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105155_s0 (5356)

Formula C₂₀H₁₉FN₄O₄

MW 398.39

InChIKey SQLSNPSKTDCXPN-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 2.1

logP 2.4392

PSA 93.12

MR 108.176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.84238

PM7_Total_Energy_ev -5102.84586

PM7_Electronic_Energy_ev -37832.31054

PM7_Dipole_Debye 6.92359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 402.44

PM7_COSMO_Volue_cubic_ang 447.26

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 3.157498676612127

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

SMILES c1cc(cc(c1C2=NOC(C2)c3ccncc3)F)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)c1ccncc1

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

InChI_3D 1S/C20H19FN4O4/c1-12(26)23-10-15-11-25(20(27)28-15)14-2-3-16(17(21)8-14)18-9-19(29-24-18)13-4-6-22-7-5-13/h2-8,15,19H,9-11H2,1H3,(H,23,26)/t15-,19+/m0/s1

AuxInfo 1/1/N:19,2,1,3,4,6,7,5,15,20,16,14,9,10,18,8,11,12,17,13,29,21,24,22,23,26,25,27,28/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4;s2d5;s5d8;s8;;;s12;;s9s15;s16;s14;s18;s6d7;d12;s10s13s16;s14s20;d13;d14;s13s18;s17s22;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s24;/rC:1.6751,-3.8826,0;1.7771,-4.8774,0;-.8675,.4975,0;.8675,.4975,0;.0515,-5.0592,0;-.8675,1.5027,0;.8675,1.5027,0;.7567,-3.474,0;;.9699,-5.4678,0;-.0598,-4.0603,0;.6548,-2.4792,0;1.9451,-6.9604,0;.5682,-11.4038,0;-.2119,-1.9772,0;.3324,-7.1327,0;0,-1,0;.7422,-8.0449,0;-.3826,-11.094,0;1.1047,-9.7569,0;0,2.0104,0;1.4016,-1.8119,0;1.0762,-6.4621,0;1.3119,-10.7352,0;2.8579,-6.5519,0;.7754,-12.3821,0;1.7372,-7.9431,0;.9947,-.8934,0;-.9735,-3.6538,0;2.0799,-3.5891,0;2.2339,-5.0806,0;-1.3001,.2469,0;1.3001,.2469,0;-.3521,-5.3545,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4163,-2.4335,0;-.6869,-1.8212,0;.0379,-6.7286,0;-.1,-7.3837,0;-.4972,-.9467,0;.2669,-8.2,0;-.5375,-11.5695,0;-.2277,-10.6186,0;-.858,-10.9392,0;.6156,-9.8605,0;1.5939,-9.6534,0;1.7873,-10.8901,0;

Duplicates CHEMBL105155_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105155_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105155_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105155_s0.sdf

Formula	C₂₀H₁₉FN₄O₄
MW	398.39
InChIKey	SQLSNPSKTDCXPN-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	2.1
logP	2.4392
PSA	93.12
MR	108.176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.84238
PM7_Total_Energy_ev	-5102.84586
PM7_Electronic_Energy_ev	-37832.31054
PM7_Dipole_Debye	6.92359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	402.44
PM7_COSMO_Volue_cubic_ang	447.26
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	3.157498676612127
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[(5~{R})-5-(4-pyridyl)-4,5-dihydroisoxazol-3-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(cc(c1C2=NOC(C2)c3ccncc3)F)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)c1ccncc1
InChI	1/C20H19FN4O4/c1-12(26)23-10-15-11-25(20(27)28-15)14-2-3-16(17(21)8-14)18-9-19(29-24-18)13-4-6-22-7-5-13/h2-8,15,19H,9-11H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C20H19FN4O4/c1-12(26)23-10-15-11-25(20(27)28-15)14-2-3-16(17(21)8-14)18-9-19(29-24-18)13-4-6-22-7-5-13/h2-8,15,19H,9-11H2,1H3,(H,23,26)/t15-,19+/m0/s1
AuxInfo	1/1/N:19,2,1,3,4,6,7,5,15,20,16,14,9,10,18,8,11,12,17,13,29,21,24,22,23,26,25,27,28/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4;s2d5;s5d8;s8;;;s12;;s9s15;s16;s14;s18;s6d7;d12;s10s13s16;s14s20;d13;d14;s13s18;s17s22;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s24;/rC:1.6751,-3.8826,0;1.7771,-4.8774,0;-.8675,.4975,0;.8675,.4975,0;.0515,-5.0592,0;-.8675,1.5027,0;.8675,1.5027,0;.7567,-3.474,0;;.9699,-5.4678,0;-.0598,-4.0603,0;.6548,-2.4792,0;1.9451,-6.9604,0;.5682,-11.4038,0;-.2119,-1.9772,0;.3324,-7.1327,0;0,-1,0;.7422,-8.0449,0;-.3826,-11.094,0;1.1047,-9.7569,0;0,2.0104,0;1.4016,-1.8119,0;1.0762,-6.4621,0;1.3119,-10.7352,0;2.8579,-6.5519,0;.7754,-12.3821,0;1.7372,-7.9431,0;.9947,-.8934,0;-.9735,-3.6538,0;2.0799,-3.5891,0;2.2339,-5.0806,0;-1.3001,.2469,0;1.3001,.2469,0;-.3521,-5.3545,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4163,-2.4335,0;-.6869,-1.8212,0;.0379,-6.7286,0;-.1,-7.3837,0;-.4972,-.9467,0;.2669,-8.2,0;-.5375,-11.5695,0;-.2277,-10.6186,0;-.858,-10.9392,0;.6156,-9.8605,0;1.5939,-9.6534,0;1.7873,-10.8901,0;
Duplicates	CHEMBL105155_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105155_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105155_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105155_s0.sdf