CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193661_t0 (2536179)

Formula C₂₃H₂₃N₃O₉S

MW 517.51

InChIKey FMDZMBGNKJHYLG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.66

logP 2.7699

PSA 177.12

MR 128.804

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.36784

PM7_Total_Energy_ev -6523.40163

PM7_Electronic_Energy_ev -56080.76877

PM7_Dipole_Debye 5.90262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 482

PM7_COSMO_Volue_cubic_ang 572.26

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.4095

PM7_Electronigativity_ev 5.4095

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.865102397305508

OPENEYE_Name (3-nitrophenyl)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)[N+](=O)[O-])(C)C

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

InChI 1/C23H23N3O9S/c1-23(2)19(22(29)35-12-14-7-6-8-15(11-14)26(30)31)25-20(28)18(21(25)36(23,32)33)24-17(27)13-34-16-9-4-3-5-10-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H24N3O9S/c1-23(2)19(22(29)35-12-14-7-6-8-15(11-14)26(30)31)25-20(28)18(21(25)36(23,32)33)24-17(27)13-34-16-9-4-3-5-10-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,24,27)(H,30,31)/t18-,19+,21-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,22,23,10,11,12,15,16,17,13,18,14,19,25,24,26,30,28,29,27,31,32,33,34,35,36/E:(1,2)(4,5)(9,10)(30,31)(32,33)/F:m/E:m/CRV:26.5,36.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;;;s13;s14;s16;s17;s19;s19;s10;s15;s13s17s18;s15s16;s11;s26;d13;d14;d15;d26;;;s12s23;s14s22;s18s19d32d33;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;-1.0799,-5.9858,0;-3.5026,-.8734,0;-5.0051,-.0059,0;.3254,-4.9683,0;-.2641,-4.1541,0;-.0795,-5.8882,0;-4,0,0;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;.507,-6.6982,0;.0987,-7.6111,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5016,-6.5953,0;1.5448,1.2225,0;2.8175,.8088,0;-3.5,.866,0;.5497,-2.3271,0;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;-1.2854,-6.4416,0;-3.0026,-.8749,0;-5.2564,.4263,0;.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 CHEMBL5193661_t0;CHEMBL5193661_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193661_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193661_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193661_t0.sdf

Formula	C₂₃H₂₃N₃O₉S
MW	517.51
InChIKey	FMDZMBGNKJHYLG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.66
logP	2.7699
PSA	177.12
MR	128.804
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.36784
PM7_Total_Energy_ev	-6523.40163
PM7_Electronic_Energy_ev	-56080.76877
PM7_Dipole_Debye	5.90262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	482
PM7_COSMO_Volue_cubic_ang	572.26
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.4095
PM7_Electronigativity_ev	5.4095
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.865102397305508
OPENEYE_Name	(3-nitrophenyl)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)[N+](=O)[O-])(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1cccc(c1)[N](=O)O)(C)C)COc1ccccc1
InChI	1/C23H23N3O9S/c1-23(2)19(22(29)35-12-14-7-6-8-15(11-14)26(30)31)25-20(28)18(21(25)36(23,32)33)24-17(27)13-34-16-9-4-3-5-10-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H24N3O9S/c1-23(2)19(22(29)35-12-14-7-6-8-15(11-14)26(30)31)25-20(28)18(21(25)36(23,32)33)24-17(27)13-34-16-9-4-3-5-10-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,24,27)(H,30,31)/t18-,19+,21-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,22,23,10,11,12,15,16,17,13,18,14,19,25,24,26,30,28,29,27,31,32,33,34,35,36/E:(1,2)(4,5)(9,10)(30,31)(32,33)/F:m/E:m/CRV:26.5,36.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;;;s13;s14;s16;s17;s19;s19;s10;s15;s13s17s18;s15s16;s11;s26;d13;d14;d15;d26;;;s12s23;s14s22;s18s19d32d33;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;-1.0799,-5.9858,0;-3.5026,-.8734,0;-5.0051,-.0059,0;.3254,-4.9683,0;-.2641,-4.1541,0;-.0795,-5.8882,0;-4,0,0;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;.507,-6.6982,0;.0987,-7.6111,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5016,-6.5953,0;1.5448,1.2225,0;2.8175,.8088,0;-3.5,.866,0;.5497,-2.3271,0;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;-1.2854,-6.4416,0;-3.0026,-.8749,0;-5.2564,.4263,0;.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	CHEMBL5193661_t0;CHEMBL5193661_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193661_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193661_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193661_t0.sdf