CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194126_s0_t0 (2536702)

Formula C₂₂H₂₄N₂O₇S

MW 460.5

InChIKey CXJJIIVCCYQCRE-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 4.8424

PSA 167.66

MR 120.857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.40394

PM7_Total_Energy_ev -5640.30808

PM7_Electronic_Energy_ev -48943.60542

PM7_Dipole_Debye 4.82569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 421.72

PM7_COSMO_Volue_cubic_ang 545.94

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.9483491752577318

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

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)/f/h23,26H

InChI_3D 1S/C22H25N2O7S/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)(H,29,30)/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:16,17,18,5,6,1,2,3,4,7,8,19,20,11,9,10,12,21,13,14,15,22,23,24,26,30,27,28,25,29,31,32/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:24.5/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;s11;;s14s20;s16s17s18;s15s21;s12;s24;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;s30;/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;-2,6.8764,0;

Duplicates CHEMBL5194126_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t0.sdf

Formula	C₂₂H₂₄N₂O₇S
MW	460.5
InChIKey	CXJJIIVCCYQCRE-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	4.8424
PSA	167.66
MR	120.857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.40394
PM7_Total_Energy_ev	-5640.30808
PM7_Electronic_Energy_ev	-48943.60542
PM7_Dipole_Debye	4.82569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	421.72
PM7_COSMO_Volue_cubic_ang	545.94
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.9483491752577318
OPENEYE_Name	(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[[4-(4-nitrobenzoyl)phenyl]methylsulfanyl]propanoic acid
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)/f/h23,26H
InChI_3D	1S/C22H25N2O7S/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)(H,29,30)/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:16,17,18,5,6,1,2,3,4,7,8,19,20,11,9,10,12,21,13,14,15,22,23,24,26,30,27,28,25,29,31,32/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:24.5/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;s11;;s14s20;s16s17s18;s15s21;s12;s24;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;s30;/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;-2,6.8764,0;
Duplicates	CHEMBL5194126_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194126_s0_t0.sdf