CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197646_p0 (2540534)

Formula C₁₇H₁₆FN₃O₄

MW 345.33

InChIKey SHQGHMNZACEZEE-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.67

PSA 108.38

MR 91.4017

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.0214

PM7_Total_Energy_ev -4507.63408

PM7_Electronic_Energy_ev -30884.91011

PM7_Dipole_Debye 8.06481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 349.24

PM7_COSMO_Volue_cubic_ang 382.12

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 2.847610201511335

OPENEYE_Name 4-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]-~{N}'-hydroxy-benzamidine

SMILES c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)C(=NO)N

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)/C(=N/O)/N

InChI 1/C17H16FN3O4/c18-15-7-12(21-8-13(9-22)25-17(21)23)5-6-14(15)10-1-3-11(4-2-10)16(19)20-24/h1-7,13,22,24H,8-9H2,(H2,19,20)/f/h19H2

InChI_3D 1S/C17H16FN3O4/c18-15-7-12(21-8-13(9-22)25-17(21)23)5-6-14(15)10-1-3-11(4-2-10)16(19)20-24/h1-7,13,22,24H,8-9H2,(H2,19,20)/t13-/m1/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,15,17,8,10,11,16,9,12,14,13,25,20,18,19,23,21,24,22/E:(1,2)(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;;s10;;s15;s16;w14;s11s13s15;s14;d13;s13s16;s17;s18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s20;s20;s23;s24;/rC:2.9339,-4.1555,0;4.3432,-3.1435,0;1.7651,-2.5356,0;3.5203,-4.972,0;4.9295,-3.96,0;1.1818,-1.7234,0;2.5882,-.7072,0;3.3484,-3.2454,0;2.7651,-2.4332,0;4.521,-4.8784,0;1.5883,-.8097,0;3.1817,-1.5184,0;1.3131,.9519,0;5.1043,-5.6907,0;;-.3065,.9519,0;-1.1836,2.4662,0;6.0994,-5.5917,0;1.0014,0,0;4.6925,-6.6019,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;6.6827,-6.4039,0;4.1765,-1.4165,0;2.4363,-4.2043,0;4.5485,-2.6876,0;1.5599,-2.9916,0;3.313,-5.4271,0;5.4269,-3.909,0;.6844,-1.7744,0;2.7914,-.2504,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.6163,2.2156,0;-.751,2.7168,0;4.195,-6.6515,0;4.9842,-7.0081,0;-2.1848,3.3308,0;7.1803,-6.3544,0;

Duplicates CHEMBL5197646_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197646_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197646_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197646_p0.sdf

Formula	C₁₇H₁₆FN₃O₄
MW	345.33
InChIKey	SHQGHMNZACEZEE-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.67
PSA	108.38
MR	91.4017
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.0214
PM7_Total_Energy_ev	-4507.63408
PM7_Electronic_Energy_ev	-30884.91011
PM7_Dipole_Debye	8.06481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	349.24
PM7_COSMO_Volue_cubic_ang	382.12
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	2.847610201511335
OPENEYE_Name	4-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]-~{N}'-hydroxy-benzamidine
SMILES	c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)C(=NO)N
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)/C(=N/O)/N
InChI	1/C17H16FN3O4/c18-15-7-12(21-8-13(9-22)25-17(21)23)5-6-14(15)10-1-3-11(4-2-10)16(19)20-24/h1-7,13,22,24H,8-9H2,(H2,19,20)/f/h19H2
InChI_3D	1S/C17H16FN3O4/c18-15-7-12(21-8-13(9-22)25-17(21)23)5-6-14(15)10-1-3-11(4-2-10)16(19)20-24/h1-7,13,22,24H,8-9H2,(H2,19,20)/t13-/m1/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,15,17,8,10,11,16,9,12,14,13,25,20,18,19,23,21,24,22/E:(1,2)(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;;s10;;s15;s16;w14;s11s13s15;s14;d13;s13s16;s17;s18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s20;s20;s23;s24;/rC:2.9339,-4.1555,0;4.3432,-3.1435,0;1.7651,-2.5356,0;3.5203,-4.972,0;4.9295,-3.96,0;1.1818,-1.7234,0;2.5882,-.7072,0;3.3484,-3.2454,0;2.7651,-2.4332,0;4.521,-4.8784,0;1.5883,-.8097,0;3.1817,-1.5184,0;1.3131,.9519,0;5.1043,-5.6907,0;;-.3065,.9519,0;-1.1836,2.4662,0;6.0994,-5.5917,0;1.0014,0,0;4.6925,-6.6019,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;6.6827,-6.4039,0;4.1765,-1.4165,0;2.4363,-4.2043,0;4.5485,-2.6876,0;1.5599,-2.9916,0;3.313,-5.4271,0;5.4269,-3.909,0;.6844,-1.7744,0;2.7914,-.2504,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.6163,2.2156,0;-.751,2.7168,0;4.195,-6.6515,0;4.9842,-7.0081,0;-2.1848,3.3308,0;7.1803,-6.3544,0;
Duplicates	CHEMBL5197646_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197646_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197646_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197646_p0.sdf