CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185416_t1 (2527197)

Formula C₂₃H₁₉N₂O₅S₂

MW 467.53

InChIKey DZUQSIVUFRJSTL-VKABTMSVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.6927

PSA 154.71

MR 128.008

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.29815

PM7_Total_Energy_ev -5283.36186

PM7_Electronic_Energy_ev -43143.0755

PM7_Dipole_Debye 8.47101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.361

PM7_LUMO_Energy_ev 1.317

PM7_COSMO_Area_square_ang 439.5

PM7_COSMO_Volue_cubic_ang 528.04

PM7_Electron_Affinity_ev -1.317

PM7_Ionization_Energy_ev 5.361

PM7_Energy_Gap_ev 6.678

PM7_Global_Hardness_ev 3.339

PM7_Global_Softness_ev 0.2994908655286014

PM7_Chemical_Potential_ev -2.022

PM7_Electronigativity_ev 2.022

PM7_Back_Donation_Energy_ev -0.83475

PM7_Electrophilicity_ev 0.6122318059299191

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-3-(benzoylsulfanylmethyl)-8-oxo-7-(2-phenylacetyl)imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1ccc(cc1)C(=O)SCC2C(N3C(=O)C(=NC(=O)Cc4ccccc4)C3SC2)C(=O)[O-]

Canonical_SMILES O=C(/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSC(=O)c1ccccc1)Cc1ccccc1

InChI 1/C23H20N2O5S2/c26-17(11-14-7-3-1-4-8-14)24-18-20(27)25-19(22(28)29)16(12-31-21(18)25)13-32-23(30)15-9-5-2-6-10-15/h1-10,16,19,21H,11-13H2,(H,28,29)/p-1/fC23H19N2O5S2/q-1

InChI_3D 1S/C23H20N2O5S2/c26-17(11-14-7-3-1-4-8-14)24-18-20(27)25-19(22(28)29)16(12-31-21(18)25)13-32-23(30)15-9-5-2-6-10-15/h1-10,16,19,21H,11-13H2,(H,28,29)/b24-18-/t16-,19-,21+/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,22,19,23,12,11,14,18,20,13,15,21,17,16,25,24,29,26,28,30,27,31,32/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOO-SSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;s13;;s14;s15;s20;s12s18;s14;s13s15s21;s18w20;d15;d16;d17;d18;s17;s19s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s19;s19;s21;s22;s22;s23;s23;/rC:6.0169,1.9337,0;-7.2517,4.2899,0;5.6766,.9933,0;5.3772,2.7023,0;-6.2865,4.5515,0;-7.5133,3.3247,0;4.6865,.8198,0;4.3871,2.5288,0;-5.5757,3.8407,0;-6.8026,2.6139,0;4.0367,1.5866,0;-5.8301,2.8683,0;-.8716,-.4998,0;;-2.7429,.0003,0;3.0517,1.414,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.123,2.1612,0;1.7237,.3021,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;2.4097,2.1807,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;-.8713,1.5112,0;2.7087,.4747,0;6.5094,2.02,0;-7.6053,4.6434,0;5.9982,.6104,0;5.5493,3.1717,0;-6.1578,5.0346,0;-7.9965,3.196,0;4.5164,.3496,0;4.0672,2.9131,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;

Duplicates CHEMBL5185416_t1;CHEMBL5187720_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185416_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185416_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185416_t1.sdf

Formula	C₂₃H₁₉N₂O₅S₂
MW	467.53
InChIKey	DZUQSIVUFRJSTL-VKABTMSVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.6927
PSA	154.71
MR	128.008
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.29815
PM7_Total_Energy_ev	-5283.36186
PM7_Electronic_Energy_ev	-43143.0755
PM7_Dipole_Debye	8.47101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.361
PM7_LUMO_Energy_ev	1.317
PM7_COSMO_Area_square_ang	439.5
PM7_COSMO_Volue_cubic_ang	528.04
PM7_Electron_Affinity_ev	-1.317
PM7_Ionization_Energy_ev	5.361
PM7_Energy_Gap_ev	6.678
PM7_Global_Hardness_ev	3.339
PM7_Global_Softness_ev	0.2994908655286014
PM7_Chemical_Potential_ev	-2.022
PM7_Electronigativity_ev	2.022
PM7_Back_Donation_Energy_ev	-0.83475
PM7_Electrophilicity_ev	0.6122318059299191
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-3-(benzoylsulfanylmethyl)-8-oxo-7-(2-phenylacetyl)imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1ccc(cc1)C(=O)SCC2C(N3C(=O)C(=NC(=O)Cc4ccccc4)C3SC2)C(=O)[O-]
Canonical_SMILES	O=C(/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSC(=O)c1ccccc1)Cc1ccccc1
InChI	1/C23H20N2O5S2/c26-17(11-14-7-3-1-4-8-14)24-18-20(27)25-19(22(28)29)16(12-31-21(18)25)13-32-23(30)15-9-5-2-6-10-15/h1-10,16,19,21H,11-13H2,(H,28,29)/p-1/fC23H19N2O5S2/q-1
InChI_3D	1S/C23H20N2O5S2/c26-17(11-14-7-3-1-4-8-14)24-18-20(27)25-19(22(28)29)16(12-31-21(18)25)13-32-23(30)15-9-5-2-6-10-15/h1-10,16,19,21H,11-13H2,(H,28,29)/b24-18-/t16-,19-,21+/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,22,19,23,12,11,14,18,20,13,15,21,17,16,25,24,29,26,28,30,27,31,32/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOO-SSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;s13;;s14;s15;s20;s12s18;s14;s13s15s21;s18w20;d15;d16;d17;d18;s17;s19s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s19;s19;s21;s22;s22;s23;s23;/rC:6.0169,1.9337,0;-7.2517,4.2899,0;5.6766,.9933,0;5.3772,2.7023,0;-6.2865,4.5515,0;-7.5133,3.3247,0;4.6865,.8198,0;4.3871,2.5288,0;-5.5757,3.8407,0;-6.8026,2.6139,0;4.0367,1.5866,0;-5.8301,2.8683,0;-.8716,-.4998,0;;-2.7429,.0003,0;3.0517,1.414,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.123,2.1612,0;1.7237,.3021,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;2.4097,2.1807,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;-.8713,1.5112,0;2.7087,.4747,0;6.5094,2.02,0;-7.6053,4.6434,0;5.9982,.6104,0;5.5493,3.1717,0;-6.1578,5.0346,0;-7.9965,3.196,0;4.5164,.3496,0;4.0672,2.9131,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;
Duplicates	CHEMBL5185416_t1;CHEMBL5187720_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185416_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185416_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185416_t1.sdf