CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104022_s0 (4143)

Formula C₂₂H₃₀N₂O₅S₂

MW 466.61

InChIKey TWQZYQBXMVVVCY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.0111

PSA 129.62

MR 123.189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.219

PM7_Total_Energy_ev -5308.0668

PM7_Electronic_Energy_ev -47468.14116

PM7_Dipole_Debye 9.35038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 456.45

PM7_COSMO_Volue_cubic_ang 561.25

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 2.5327627242651736

OPENEYE_Name (2~{R})-4-benzylsulfanyl-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butanehydroxamic acid

SMILES c1ccc(cc1)CSCCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c2ccc(cc2)OC

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)CCSCc1ccccc1

InChI 1/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)/t21-/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,7,8,9,18,20,19,17,22,10,11,12,21,13,23,24,25,28,26,27,29,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(27,28)/F:m/E:m/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10;;;s18;s13s18;s14s15s19;s13;s19s21;d13;;;s23;s11s16;s17s20;s12s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;0,2.0104,0;3.0052,10.4835,0;2,8.7425,0;-1,7.0104,0;2.866,5.7783,0;2.5,4.4123,0;3.0052,12.2156,0;0,3.0104,0;0,6.0104,0;1.5,6.1444,0;0,5.0104,0;0,7.0104,0;2,5.2783,0;-1.5,7.8764,0;1,7.0104,0;-1.5,6.1444,0;2.366,7.3764,0;.634,8.3764,0;-2.5,7.8764,0;3.5052,11.3495,0;0,4.0104,0;1.5,7.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0077,9.6196,0;1.7558,10.9198,0;3.2564,8.3161,0;1.0026,9.6174,0;2.616,6.2114,0;3.116,5.3453,0;3.299,6.0283,0;2.933,4.6623,0;2.067,4.1623,0;2.75,3.9793,0;2.5722,11.9656,0;3.4382,12.4656,0;2.7552,12.6486,0;-.5,3.0104,0;.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;1.067,5.8944,0;1.933,6.3944,0;.5,5.0104,0;-.5,5.0104,0;0,7.5104,0;1.567,5.0283,0;-1.25,8.3094,0;-2.75,8.3094,0;

Duplicates CHEMBL104022_s0;CHEMBL296911;CHEMBL320402

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104022_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104022_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104022_s0.sdf

Formula	C₂₂H₃₀N₂O₅S₂
MW	466.61
InChIKey	TWQZYQBXMVVVCY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.0111
PSA	129.62
MR	123.189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.219
PM7_Total_Energy_ev	-5308.0668
PM7_Electronic_Energy_ev	-47468.14116
PM7_Dipole_Debye	9.35038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	456.45
PM7_COSMO_Volue_cubic_ang	561.25
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	2.5327627242651736
OPENEYE_Name	(2~{R})-4-benzylsulfanyl-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butanehydroxamic acid
SMILES	c1ccc(cc1)CSCCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c2ccc(cc2)OC
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)CCSCc1ccccc1
InChI	1/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)/t21-/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,7,8,9,18,20,19,17,22,10,11,12,21,13,23,24,25,28,26,27,29,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(27,28)/F:m/E:m/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10;;;s18;s13s18;s14s15s19;s13;s19s21;d13;;;s23;s11s16;s17s20;s12s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;0,2.0104,0;3.0052,10.4835,0;2,8.7425,0;-1,7.0104,0;2.866,5.7783,0;2.5,4.4123,0;3.0052,12.2156,0;0,3.0104,0;0,6.0104,0;1.5,6.1444,0;0,5.0104,0;0,7.0104,0;2,5.2783,0;-1.5,7.8764,0;1,7.0104,0;-1.5,6.1444,0;2.366,7.3764,0;.634,8.3764,0;-2.5,7.8764,0;3.5052,11.3495,0;0,4.0104,0;1.5,7.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0077,9.6196,0;1.7558,10.9198,0;3.2564,8.3161,0;1.0026,9.6174,0;2.616,6.2114,0;3.116,5.3453,0;3.299,6.0283,0;2.933,4.6623,0;2.067,4.1623,0;2.75,3.9793,0;2.5722,11.9656,0;3.4382,12.4656,0;2.7552,12.6486,0;-.5,3.0104,0;.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;1.067,5.8944,0;1.933,6.3944,0;.5,5.0104,0;-.5,5.0104,0;0,7.5104,0;1.567,5.0283,0;-1.25,8.3094,0;-2.75,8.3094,0;
Duplicates	CHEMBL104022_s0;CHEMBL296911;CHEMBL320402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104022_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104022_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104022_s0.sdf