CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103563 (3669)

Formula C₂₂H₂₈N₂O₄S

MW 416.53

InChIKey QAIMUZSIIGFZOG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.8603

PSA 95.09

MR 117.541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.54882

PM7_Total_Energy_ev -4809.55171

PM7_Electronic_Energy_ev -40902.29308

PM7_Dipole_Debye 6.21361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 414.35

PM7_COSMO_Volue_cubic_ang 498.39

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.6813822654462243

OPENEYE_Name (2~{R},3~{R})-2-[[4-(4-~{tert}-butylphenyl)phenyl]methyl]-1,1-dioxo-thiazinane-3-carbohydroxamic acid

SMILES c1cc(ccc1c2ccc(cc2)C(C)(C)C)CN3C(CCCS3(=O)=O)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(cc1)c1ccc(cc1)C(C)(C)C

InChI 1/C22H28N2O4S/c1-22(2,3)19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-24-20(21(25)23-26)5-4-14-29(24,27)28/h6-13,20,26H,4-5,14-15H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H28N2O4S/c1-22(2,3)19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-24-20(21(25)23-26)5-4-14-29(24,27)28/h6-13,20,26H,4-5,14-15H2,1-3H3,(H,23,25)/t20-/m1/s1

AuxInfo 1/1/N:18,19,20,14,15,5,6,1,2,3,4,7,8,16,21,11,9,10,12,17,13,22,24,23,25,28,26,27,29/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(27,28)/F:m/E:m/CRV:29.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s14;s14;s13s15;;;;s11;s12s18s19s20;s17s21;s13;d13;;;s24;s16s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s28;/rC:4.3465,2.4976,0;3.4834,4.0027,0;6.0771,3.49,0;5.2141,4.9951,0;3.4745,1.9976,0;2.6114,3.5027,0;6.9491,3.99,0;6.0861,5.4951,0;4.3465,3.4976,0;5.214,3.9951,0;2.6025,2.4976,0;6.958,4.9951,0;1.4629,-1.1481,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;8.323,4.6251,0;7.3281,6.3601,0;8.693,5.99,0;1.735,2.0001,0;7.8255,5.4926,0;.8675,1.5027,0;2.4473,-1.3237,0;.8186,-1.9129,0;-.6443,2.7752,0;.6443,2.7752,0;2.7875,-2.264,0;0,2.0104,0;4.7791,2.247,0;3.4856,4.5027,0;6.0749,2.99,0;4.7814,5.2458,0;3.4745,1.4976,0;2.1799,3.7552,0;7.3807,3.7375,0;6.0861,5.9951,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;7.8892,4.3764,0;8.7567,4.8738,0;8.5717,4.1913,0;6.8943,6.1114,0;7.7618,6.6088,0;7.0794,6.7938,0;8.9417,5.5563,0;8.4443,6.4238,0;9.1268,6.2388,0;1.9837,1.5664,0;1.4863,2.4339,0;2.7695,-.9413,0;3.2798,-2.3518,0;

Duplicates CHEMBL103563

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103563.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103563.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103563.sdf

Formula	C₂₂H₂₈N₂O₄S
MW	416.53
InChIKey	QAIMUZSIIGFZOG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.8603
PSA	95.09
MR	117.541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.54882
PM7_Total_Energy_ev	-4809.55171
PM7_Electronic_Energy_ev	-40902.29308
PM7_Dipole_Debye	6.21361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	414.35
PM7_COSMO_Volue_cubic_ang	498.39
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.6813822654462243
OPENEYE_Name	(2~{R},3~{R})-2-[[4-(4-~{tert}-butylphenyl)phenyl]methyl]-1,1-dioxo-thiazinane-3-carbohydroxamic acid
SMILES	c1cc(ccc1c2ccc(cc2)C(C)(C)C)CN3C(CCCS3(=O)=O)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(cc1)c1ccc(cc1)C(C)(C)C
InChI	1/C22H28N2O4S/c1-22(2,3)19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-24-20(21(25)23-26)5-4-14-29(24,27)28/h6-13,20,26H,4-5,14-15H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H28N2O4S/c1-22(2,3)19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-24-20(21(25)23-26)5-4-14-29(24,27)28/h6-13,20,26H,4-5,14-15H2,1-3H3,(H,23,25)/t20-/m1/s1
AuxInfo	1/1/N:18,19,20,14,15,5,6,1,2,3,4,7,8,16,21,11,9,10,12,17,13,22,24,23,25,28,26,27,29/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(27,28)/F:m/E:m/CRV:29.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s14;s14;s13s15;;;;s11;s12s18s19s20;s17s21;s13;d13;;;s24;s16s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s28;/rC:4.3465,2.4976,0;3.4834,4.0027,0;6.0771,3.49,0;5.2141,4.9951,0;3.4745,1.9976,0;2.6114,3.5027,0;6.9491,3.99,0;6.0861,5.4951,0;4.3465,3.4976,0;5.214,3.9951,0;2.6025,2.4976,0;6.958,4.9951,0;1.4629,-1.1481,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;8.323,4.6251,0;7.3281,6.3601,0;8.693,5.99,0;1.735,2.0001,0;7.8255,5.4926,0;.8675,1.5027,0;2.4473,-1.3237,0;.8186,-1.9129,0;-.6443,2.7752,0;.6443,2.7752,0;2.7875,-2.264,0;0,2.0104,0;4.7791,2.247,0;3.4856,4.5027,0;6.0749,2.99,0;4.7814,5.2458,0;3.4745,1.4976,0;2.1799,3.7552,0;7.3807,3.7375,0;6.0861,5.9951,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;7.8892,4.3764,0;8.7567,4.8738,0;8.5717,4.1913,0;6.8943,6.1114,0;7.7618,6.6088,0;7.0794,6.7938,0;8.9417,5.5563,0;8.4443,6.4238,0;9.1268,6.2388,0;1.9837,1.5664,0;1.4863,2.4339,0;2.7695,-.9413,0;3.2798,-2.3518,0;
Duplicates	CHEMBL103563
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103563.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103563.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103563.sdf