CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187062 (2528944)

Formula C₂₃H₂₃FN₂O₇S

MW 490.5

InChIKey YCDWPJHUIGSCLP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.5862

PSA 127.46

MR 121.521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.68738

PM7_Total_Energy_ev -6215.22648

PM7_Electronic_Energy_ev -51851.45405

PM7_Dipole_Debye 4.50109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 461.85

PM7_COSMO_Volue_cubic_ang 546.29

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 2.9042738885595734

OPENEYE_Name (3-fluorophenyl)methyl (2~{S},5~{R},6~{R})-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)OCC(=O)NC2C(=O)N3C2S(=O)(=O)C(C3C(=O)OCc4cccc(c4)F)(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1cccc(c1)F)(C)C)COc1ccccc1

InChI 1/C23H23FN2O7S/c1-23(2)19(22(29)33-12-14-7-6-8-15(24)11-14)26-20(28)18(21(26)34(23,30)31)25-17(27)13-32-16-9-4-3-5-10-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H23FN2O7S/c1-23(2)19(22(29)33-12-14-7-6-8-15(24)11-14)26-20(28)18(21(26)34(23,30)31)25-17(27)13-32-16-9-4-3-5-10-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,25,27)/t18-,19+,21-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,8,6,7,9,22,23,10,12,11,15,16,17,13,18,14,19,33,25,24,28,26,27,29,30,31,32,34/E:(1,2)(4,5)(9,10)(30,31)/F:m/E:m/CRV:34.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;s13;s14;s16;s17;s19;s19;s10;s15;s13s17s18;s15s16;d13;d14;d15;;;s11s23;s14s22;s12;s18s19d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:-5.0052,-1.7411,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-1.6694,-5.1716,0;-1.2586,-4.2599,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-1.0799,-5.9858,0;.3254,-4.9683,0;-.2641,-4.1541,0;-4,0,0;-.0795,-5.8882,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5448,1.2225,0;2.8175,.8088,0;-3.5,.866,0;.5497,-2.3271,0;.507,-6.6982,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-2.1669,-5.2223,0;-1.5518,-3.8549,0;-3.0026,-.8749,0;-5.2564,.4263,0;-1.2854,-6.4416,0;.8226,-4.9153,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates CHEMBL5187062

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187062.sdf

Formula	C₂₃H₂₃FN₂O₇S
MW	490.5
InChIKey	YCDWPJHUIGSCLP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.5862
PSA	127.46
MR	121.521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.68738
PM7_Total_Energy_ev	-6215.22648
PM7_Electronic_Energy_ev	-51851.45405
PM7_Dipole_Debye	4.50109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	461.85
PM7_COSMO_Volue_cubic_ang	546.29
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	2.9042738885595734
OPENEYE_Name	(3-fluorophenyl)methyl (2~{S},5~{R},6~{R})-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)OCC(=O)NC2C(=O)N3C2S(=O)(=O)C(C3C(=O)OCc4cccc(c4)F)(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1cccc(c1)F)(C)C)COc1ccccc1
InChI	1/C23H23FN2O7S/c1-23(2)19(22(29)33-12-14-7-6-8-15(24)11-14)26-20(28)18(21(26)34(23,30)31)25-17(27)13-32-16-9-4-3-5-10-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H23FN2O7S/c1-23(2)19(22(29)33-12-14-7-6-8-15(24)11-14)26-20(28)18(21(26)34(23,30)31)25-17(27)13-32-16-9-4-3-5-10-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,25,27)/t18-,19+,21-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,8,6,7,9,22,23,10,12,11,15,16,17,13,18,14,19,33,25,24,28,26,27,29,30,31,32,34/E:(1,2)(4,5)(9,10)(30,31)/F:m/E:m/CRV:34.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;s13;s14;s16;s17;s19;s19;s10;s15;s13s17s18;s15s16;d13;d14;d15;;;s11s23;s14s22;s12;s18s19d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:-5.0052,-1.7411,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-1.6694,-5.1716,0;-1.2586,-4.2599,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-1.0799,-5.9858,0;.3254,-4.9683,0;-.2641,-4.1541,0;-4,0,0;-.0795,-5.8882,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5448,1.2225,0;2.8175,.8088,0;-3.5,.866,0;.5497,-2.3271,0;.507,-6.6982,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-2.1669,-5.2223,0;-1.5518,-3.8549,0;-3.0026,-.8749,0;-5.2564,.4263,0;-1.2854,-6.4416,0;.8226,-4.9153,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	CHEMBL5187062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187062.sdf