CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191284 (2533583)

Formula C₂₃H₂₃FN₂O₇S

MW 490.5

InChIKey WRFWFCCAXVJZPG-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 -222.57203

PM7_Total_Energy_ev -6215.2464

PM7_Electronic_Energy_ev -52465.05801

PM7_Dipole_Debye 6.72773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 455.2

PM7_COSMO_Volue_cubic_ang 545.29

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.8923453032104636

OPENEYE_Name (2-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)OCc4ccccc4F)(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1ccccc1F)(C)C)COc1ccccc1

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

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

AuxInfo 1/1/N:20,21,1,3,4,2,5,6,7,8,9,22,23,10,11,12,15,16,17,13,18,14,19,33,25,24,28,26,27,29,30,31,32,34/E:(1,2)(4,5)(9,10)(30,31)/F:m/E:m/CRV:34.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;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;-1.6711,-5.1695,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-1.0882,-5.9821,0;-1.2641,-4.256,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-.0882,-5.8801,0;-.2641,-4.1541,0;-4,0,0;.3289,-4.9656,0;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;1.3238,-4.8642,0;1.9514,.3089,0;-5.2552,-2.1741,0;-2.1685,-5.2202,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-1.2936,-6.4379,0;-1.5574,-3.851,0;-3.0026,-.8749,0;-5.2564,.4263,0;.2033,-6.2864,0;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 CHEMBL5191284

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191284.sdf

Formula	C₂₃H₂₃FN₂O₇S
MW	490.5
InChIKey	WRFWFCCAXVJZPG-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	-222.57203
PM7_Total_Energy_ev	-6215.2464
PM7_Electronic_Energy_ev	-52465.05801
PM7_Dipole_Debye	6.72773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	455.2
PM7_COSMO_Volue_cubic_ang	545.29
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.8923453032104636
OPENEYE_Name	(2-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)OCc4ccccc4F)(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1ccccc1F)(C)C)COc1ccccc1
InChI	1/C23H23FN2O7S/c1-23(2)19(22(29)33-12-14-8-6-7-11-16(14)24)26-20(28)18(21(26)34(23,30)31)25-17(27)13-32-15-9-4-3-5-10-15/h3-11,18-19,21H,12-13H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H23FN2O7S/c1-23(2)19(22(29)33-12-14-8-6-7-11-16(14)24)26-20(28)18(21(26)34(23,30)31)25-17(27)13-32-15-9-4-3-5-10-15/h3-11,18-19,21H,12-13H2,1-2H3,(H,25,27)/t18-,19+,21-/m1/s1
AuxInfo	1/1/N:20,21,1,3,4,2,5,6,7,8,9,22,23,10,11,12,15,16,17,13,18,14,19,33,25,24,28,26,27,29,30,31,32,34/E:(1,2)(4,5)(9,10)(30,31)/F:m/E:m/CRV:34.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;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;-1.6711,-5.1695,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-1.0882,-5.9821,0;-1.2641,-4.256,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-.0882,-5.8801,0;-.2641,-4.1541,0;-4,0,0;.3289,-4.9656,0;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;1.3238,-4.8642,0;1.9514,.3089,0;-5.2552,-2.1741,0;-2.1685,-5.2202,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-1.2936,-6.4379,0;-1.5574,-3.851,0;-3.0026,-.8749,0;-5.2564,.4263,0;.2033,-6.2864,0;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	CHEMBL5191284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191284.sdf