CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194126_s0_t1 (2536703)

Formula C₂₂H₂₃N₂O₇S

MW 459.49

InChIKey CXJJIIVCCYQCRE-LHKAZPJYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.951

PSA 163.82

MR 122.437

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.35457

PM7_Total_Energy_ev -5628.93593

PM7_Electronic_Energy_ev -48466.25239

PM7_Dipole_Debye 20.02455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.452

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 420.5

PM7_COSMO_Volue_cubic_ang 542.87

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 5.452

PM7_Energy_Gap_ev 5.427

PM7_Global_Hardness_ev 2.7135

PM7_Global_Softness_ev 0.3685277317118113

PM7_Chemical_Potential_ev -2.7385

PM7_Electronigativity_ev 2.7385

PM7_Back_Donation_Energy_ev -0.678375

PM7_Electrophilicity_ev 1.38186516491616

OPENEYE_Name (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[[4-(4-nitrobenzoyl)phenyl]methylsulfanyl]propanoate

SMILES c1cc(ccc1C(=O)c2ccc(cc2)N(=O)=O)CSCC(C(=O)[O-])NC(=O)OC(C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)N(=O)=O)c1ccc(cc1)CSC[C@H](C(=O)O)NC(=O)OC(C)(C)C

InChI 1/C22H24N2O7S/c1-22(2,3)31-21(28)23-18(20(26)27)13-32-12-14-4-6-15(7-5-14)19(25)16-8-10-17(11-9-16)24(29)30/h4-11,18H,12-13H2,1-3H3,(H,23,28)(H,26,27)/p-1/fC22H23N2O7S/h23H/q-1

InChI_3D 1S/C22H24N2O7S/c1-22(2,3)31-21(28)23-18(20(26)27)13-32-12-14-4-6-15(7-5-14)19(25)16-8-10-17(11-9-16)24(29)30/h4-11,18H,12-13H2,1-3H3,(H,23,28)(H,26,27)/t18-/m1/s1

AuxInfo 1/1/N:16,17,18,5,6,1,2,3,4,7,8,19,20,11,9,10,12,21,13,14,15,22,23,24,26,27,30,28,25,29,31,32/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(26,27)(29,30)/F:m/E:m/CRV:24.5/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;s11;;s14s20;s16s17s18;s15s21;s12;d24;d13;d14;d15;d24;s14;s15s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-1,6.0104,0;1.5,6.8764,0;3.5,8.6085,0;2.134,8.2425,0;3.866,7.2425,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;3,7.7425,0;1,6.0104,0;3.4731,-3.7552,0;4.3391,-3.2552,0;-.866,-2.25,0;-1.5,5.1444,0;1,7.7425,0;3.4731,-4.7552,0;-1.5,6.8764,0;2.5,6.8764,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;3.933,8.3585,0;3.067,8.8585,0;3.75,9.0415,0;2.384,8.6755,0;1.701,8.4925,0;1.884,7.8094,0;3.616,6.8094,0;4.116,7.6755,0;4.299,6.9925,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;0,6.5104,0;1.25,5.5774,0;

Duplicates CHEMBL5194126_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t1.sdf

Formula	C₂₂H₂₃N₂O₇S
MW	459.49
InChIKey	CXJJIIVCCYQCRE-LHKAZPJYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.951
PSA	163.82
MR	122.437
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.35457
PM7_Total_Energy_ev	-5628.93593
PM7_Electronic_Energy_ev	-48466.25239
PM7_Dipole_Debye	20.02455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.452
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	420.5
PM7_COSMO_Volue_cubic_ang	542.87
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	5.452
PM7_Energy_Gap_ev	5.427
PM7_Global_Hardness_ev	2.7135
PM7_Global_Softness_ev	0.3685277317118113
PM7_Chemical_Potential_ev	-2.7385
PM7_Electronigativity_ev	2.7385
PM7_Back_Donation_Energy_ev	-0.678375
PM7_Electrophilicity_ev	1.38186516491616
OPENEYE_Name	(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[[4-(4-nitrobenzoyl)phenyl]methylsulfanyl]propanoate
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)N(=O)=O)CSCC(C(=O)[O-])NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)N(=O)=O)c1ccc(cc1)CSC[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI	1/C22H24N2O7S/c1-22(2,3)31-21(28)23-18(20(26)27)13-32-12-14-4-6-15(7-5-14)19(25)16-8-10-17(11-9-16)24(29)30/h4-11,18H,12-13H2,1-3H3,(H,23,28)(H,26,27)/p-1/fC22H23N2O7S/h23H/q-1
InChI_3D	1S/C22H24N2O7S/c1-22(2,3)31-21(28)23-18(20(26)27)13-32-12-14-4-6-15(7-5-14)19(25)16-8-10-17(11-9-16)24(29)30/h4-11,18H,12-13H2,1-3H3,(H,23,28)(H,26,27)/t18-/m1/s1
AuxInfo	1/1/N:16,17,18,5,6,1,2,3,4,7,8,19,20,11,9,10,12,21,13,14,15,22,23,24,26,27,30,28,25,29,31,32/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(26,27)(29,30)/F:m/E:m/CRV:24.5/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;s11;;s14s20;s16s17s18;s15s21;s12;d24;d13;d14;d15;d24;s14;s15s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-1,6.0104,0;1.5,6.8764,0;3.5,8.6085,0;2.134,8.2425,0;3.866,7.2425,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;3,7.7425,0;1,6.0104,0;3.4731,-3.7552,0;4.3391,-3.2552,0;-.866,-2.25,0;-1.5,5.1444,0;1,7.7425,0;3.4731,-4.7552,0;-1.5,6.8764,0;2.5,6.8764,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;3.933,8.3585,0;3.067,8.8585,0;3.75,9.0415,0;2.384,8.6755,0;1.701,8.4925,0;1.884,7.8094,0;3.616,6.8094,0;4.116,7.6755,0;4.299,6.9925,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;0,6.5104,0;1.25,5.5774,0;
Duplicates	CHEMBL5194126_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t1.sdf