CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188979 (2530993)

Formula C₂₃H₂₂F₂N₂O₇S

MW 508.5

InChIKey VDHFMZJXZJDOGF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

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 1

XLogP3 0

XLogP 1.31

logP 2.7253

PSA 127.46

MR 121.479

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.40645

PM7_Total_Energy_ev -6667.38806

PM7_Electronic_Energy_ev -54526.09167

PM7_Dipole_Debye 3.49815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 469.9

PM7_COSMO_Volue_cubic_ang 555.81

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.212488925021475

OPENEYE_Name (3,5-difluorophenyl)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)OCc4cc(cc(c4)F)F)(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1cc(F)cc(c1)F)(C)C)COc1ccccc1

InChI 1/C23H22F2N2O7S/c1-23(2)19(22(30)34-11-13-8-14(24)10-15(25)9-13)27-20(29)18(21(27)35(23,31)32)26-17(28)12-33-16-6-4-3-5-7-16/h3-10,18-19,21H,11-12H2,1-2H3,(H,26,28)/f/h26H

InChI_3D 1S/C23H22F2N2O7S/c1-23(2)19(22(30)34-11-13-8-14(24)10-15(25)9-13)27-20(29)18(21(27)35(23,31)32)26-17(28)12-33-16-6-4-3-5-7-16/h3-10,18-19,21H,11-12H2,1-2H3,(H,26,28)/t18-,19+,21-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,22,23,9,11,12,10,15,16,17,13,18,14,19,33,34,25,24,28,26,27,29,30,31,32,35/E:(1,2)(4,5)(6,7)(8,9)(14,15)(24,25)(31,32)/F:m/E:m/CRV:35.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;;;;s13;s14;s16;s17;s19;s19;s9;s15;s13s17s18;s15s16;d13;d14;d15;;;s10s23;s14s22;s11;s12;s18s19d29d30;s1;s2;s3;s4;s5;s6;s7;s8;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;-3.5026,-.8734,0;-5.0051,-.0059,0;.3224,-4.9641,0;-1.2637,-4.2604,0;-1.0801,-5.9857,0;-.2641,-4.1541,0;-4,0,0;-.0806,-5.8793,0;-1.6768,-5.1768,0;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;.5094,-6.6867,0;-2.6712,-5.2826,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;.8195,-4.9112,0;-1.5569,-3.8554,0;-1.2816,-6.4433,0;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 CHEMBL5188979

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188979.sdf

Formula	C₂₃H₂₂F₂N₂O₇S
MW	508.5
InChIKey	VDHFMZJXZJDOGF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
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	1
XLogP3	0
XLogP	1.31
logP	2.7253
PSA	127.46
MR	121.479
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.40645
PM7_Total_Energy_ev	-6667.38806
PM7_Electronic_Energy_ev	-54526.09167
PM7_Dipole_Debye	3.49815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	469.9
PM7_COSMO_Volue_cubic_ang	555.81
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.212488925021475
OPENEYE_Name	(3,5-difluorophenyl)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)OCc4cc(cc(c4)F)F)(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1cc(F)cc(c1)F)(C)C)COc1ccccc1
InChI	1/C23H22F2N2O7S/c1-23(2)19(22(30)34-11-13-8-14(24)10-15(25)9-13)27-20(29)18(21(27)35(23,31)32)26-17(28)12-33-16-6-4-3-5-7-16/h3-10,18-19,21H,11-12H2,1-2H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H22F2N2O7S/c1-23(2)19(22(30)34-11-13-8-14(24)10-15(25)9-13)27-20(29)18(21(27)35(23,31)32)26-17(28)12-33-16-6-4-3-5-7-16/h3-10,18-19,21H,11-12H2,1-2H3,(H,26,28)/t18-,19+,21-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,22,23,9,11,12,10,15,16,17,13,18,14,19,33,34,25,24,28,26,27,29,30,31,32,35/E:(1,2)(4,5)(6,7)(8,9)(14,15)(24,25)(31,32)/F:m/E:m/CRV:35.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;;;;s13;s14;s16;s17;s19;s19;s9;s15;s13s17s18;s15s16;d13;d14;d15;;;s10s23;s14s22;s11;s12;s18s19d29d30;s1;s2;s3;s4;s5;s6;s7;s8;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;-3.5026,-.8734,0;-5.0051,-.0059,0;.3224,-4.9641,0;-1.2637,-4.2604,0;-1.0801,-5.9857,0;-.2641,-4.1541,0;-4,0,0;-.0806,-5.8793,0;-1.6768,-5.1768,0;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;.5094,-6.6867,0;-2.6712,-5.2826,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;.8195,-4.9112,0;-1.5569,-3.8554,0;-1.2816,-6.4433,0;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	CHEMBL5188979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188979.sdf