CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105643_s0 (5849)

Formula C₁₆H₁₅FN₄O₄

MW 346.32

InChIKey HBMVAUYZIMXALK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

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 1.19

logP 1.19508

PSA 104.02

MR 90.4497

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.12972

PM7_Total_Energy_ev -4557.13647

PM7_Electronic_Energy_ev -31012.20486

PM7_Dipole_Debye 7.68919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 353.31

PM7_COSMO_Volue_cubic_ang 384.62

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -5.3145

PM7_Electronigativity_ev 5.3145

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 3.3910325669348063

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

SMILES C(#N)C1CC(=NO1)c2ccc(cc2F)N3C(=O)OC(C3)CNC(=O)C

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

InChI 1/C16H15FN4O4/c1-9(22)19-7-12-8-21(16(23)24-12)10-2-3-13(14(17)4-10)15-5-11(6-18)25-20-15/h2-4,11-12H,5,7-8H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C16H15FN4O4/c1-9(22)19-7-12-8-21(16(23)24-12)10-2-3-13(14(17)4-10)15-5-11(6-18)25-20-15/h2-4,11-12H,5,7-8H2,1H3,(H,19,22)/t11-,12+/m1/s1

AuxInfo 1/1/N:15,3,2,4,11,1,16,12,10,6,13,14,5,7,8,9,25,17,20,18,19,22,21,23,24/F:m/rA:40cCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHH/rB:;d2;;s2;s3d4;s4d5;s5;;;s8;;s1s11;s12;s10;s14;t1;d8;s6s9s12;s10s16;d9;d10;s9s14;s13s18;s7;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s20;/rC:-1.9056,.241,0;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;4.4947,-5.5408,0;-2.8194,-.1652,0;1.3133,.9518,0;3.3409,-3.2509,0;5.1578,-6.2894,0;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;-.5571,1.3845,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;4.1205,-5.8724,0;4.869,-5.2093,0;5.6477,-6.1895,0;

Duplicates CHEMBL105643_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105643_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105643_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105643_s0.sdf

Formula	C₁₆H₁₅FN₄O₄
MW	346.32
InChIKey	HBMVAUYZIMXALK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
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	1.19
logP	1.19508
PSA	104.02
MR	90.4497
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.12972
PM7_Total_Energy_ev	-4557.13647
PM7_Electronic_Energy_ev	-31012.20486
PM7_Dipole_Debye	7.68919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	353.31
PM7_COSMO_Volue_cubic_ang	384.62
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-5.3145
PM7_Electronigativity_ev	5.3145
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	3.3910325669348063
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-[(5~{R})-5-cyano-4,5-dihydroisoxazol-3-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	C(#N)C1CC(=NO1)c2ccc(cc2F)N3C(=O)OC(C3)CNC(=O)C
Canonical_SMILES	N#C[C@@H]1ON=C(C1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C
InChI	1/C16H15FN4O4/c1-9(22)19-7-12-8-21(16(23)24-12)10-2-3-13(14(17)4-10)15-5-11(6-18)25-20-15/h2-4,11-12H,5,7-8H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C16H15FN4O4/c1-9(22)19-7-12-8-21(16(23)24-12)10-2-3-13(14(17)4-10)15-5-11(6-18)25-20-15/h2-4,11-12H,5,7-8H2,1H3,(H,19,22)/t11-,12+/m1/s1
AuxInfo	1/1/N:15,3,2,4,11,1,16,12,10,6,13,14,5,7,8,9,25,17,20,18,19,22,21,23,24/F:m/rA:40cCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHH/rB:;d2;;s2;s3d4;s4d5;s5;;;s8;;s1s11;s12;s10;s14;t1;d8;s6s9s12;s10s16;d9;d10;s9s14;s13s18;s7;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s20;/rC:-1.9056,.241,0;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;4.4947,-5.5408,0;-2.8194,-.1652,0;1.3133,.9518,0;3.3409,-3.2509,0;5.1578,-6.2894,0;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;-.5571,1.3845,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;4.1205,-5.8724,0;4.869,-5.2093,0;5.6477,-6.1895,0;
Duplicates	CHEMBL105643_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105643_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105643_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105643_s0.sdf