CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11905 (9628)

Formula C₁₆H₂₀FN₃O₃S

MW 353.41

InChIKey FNDDDNOJWPQCBZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.3611

PSA 87.18

MR 97.5647

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.18658

PM7_Total_Energy_ev -4322.30131

PM7_Electronic_Energy_ev -31058.53434

PM7_Dipole_Debye 3.29353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 356.87

PM7_COSMO_Volue_cubic_ang 398.82

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 2.305279448700239

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

SMILES c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCSCC3

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCSCC1

InChI 1/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

AuxInfo 1/1/N:15,1,2,9,10,12,13,3,16,11,8,4,14,6,5,7,23,19,18,17,21,20,22,24/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s9;s10;s11;s8;s14;s4s7s11;s5s9s10;s8s16;d7;d8;s7s14;s6;s12s13;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:-.0046,-2.9976,0;-.0045,-1.9975,0;1.7306,-3.0026,0;.8586,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;1.6626,-5.094,0;-.2708,-8.6113,0;;1.735,0,0;.0408,-5.0867,0;0,1.0052,0;1.735,1.0052,0;.347,-6.0387,0;-1.1815,-8.1982,0;.4447,-7.0339,0;.8542,-4.5026,0;.8675,-.4975,0;.5423,-8.0292,0;2.6149,-4.789,0;-.1732,-9.6065,0;1.3472,-6.0477,0;2.607,-1.5001,0;.8675,1.5129,0;-.4383,-3.2463,0;-.4371,-1.7469,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.2072,-4.6526,0;-.4168,-5.2884,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.1425,-6.1403,0;-1.388,-8.6536,0;-.975,-7.7429,0;-1.6369,-7.9917,0;-.053,-7.0827,0;.9423,-6.9851,0;.9976,-8.2357,0;

Duplicates DB11905

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11905.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11905.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11905.sdf

Formula	C₁₆H₂₀FN₃O₃S
MW	353.41
InChIKey	FNDDDNOJWPQCBZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.3611
PSA	87.18
MR	97.5647
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.18658
PM7_Total_Energy_ev	-4322.30131
PM7_Electronic_Energy_ev	-31058.53434
PM7_Dipole_Debye	3.29353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	356.87
PM7_COSMO_Volue_cubic_ang	398.82
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	2.305279448700239
OPENEYE_Name	~{N}-[[(5~{S})-3-(3-fluoro-4-thiomorpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCSCC3
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCSCC1
InChI	1/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
AuxInfo	1/1/N:15,1,2,9,10,12,13,3,16,11,8,4,14,6,5,7,23,19,18,17,21,20,22,24/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s9;s10;s11;s8;s14;s4s7s11;s5s9s10;s8s16;d7;d8;s7s14;s6;s12s13;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:-.0046,-2.9976,0;-.0045,-1.9975,0;1.7306,-3.0026,0;.8586,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;1.6626,-5.094,0;-.2708,-8.6113,0;;1.735,0,0;.0408,-5.0867,0;0,1.0052,0;1.735,1.0052,0;.347,-6.0387,0;-1.1815,-8.1982,0;.4447,-7.0339,0;.8542,-4.5026,0;.8675,-.4975,0;.5423,-8.0292,0;2.6149,-4.789,0;-.1732,-9.6065,0;1.3472,-6.0477,0;2.607,-1.5001,0;.8675,1.5129,0;-.4383,-3.2463,0;-.4371,-1.7469,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.2072,-4.6526,0;-.4168,-5.2884,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.1425,-6.1403,0;-1.388,-8.6536,0;-.975,-7.7429,0;-1.6369,-7.9917,0;-.053,-7.0827,0;.9423,-6.9851,0;.9976,-8.2357,0;
Duplicates	DB11905
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11905.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11905.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11905.sdf