CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105279_s0 (5480)

Formula C₂₃H₃₂N₂O₆S₂

MW 496.64

InChIKey ACXYSVKNGLLDLY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.0197

PSA 138.85

MR 129.681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.46127

PM7_Total_Energy_ev -5753.06977

PM7_Electronic_Energy_ev -52143.06309

PM7_Dipole_Debye 7.58881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 483.31

PM7_COSMO_Volue_cubic_ang 590.4

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.6070789081885857

OPENEYE_Name (2~{R})-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]-4-[(3-methoxyphenyl)methylsulfanyl]butanehydroxamic acid

SMILES c1cc(cc(c1)OC)CSCCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)CCSCc1cccc(c1)OC)CC(C)C

InChI 1/C23H32N2O6S2/c1-17(2)15-25(33(28,29)21-10-8-19(30-3)9-11-21)22(23(26)24-27)12-13-32-16-18-6-5-7-20(14-18)31-4/h5-11,14,17,22,27H,12-13,15-16H2,1-4H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H32N2O6S2/c1-17(2)15-25(33(28,29)21-10-8-19(30-3)9-11-21)22(23(26)24-27)12-13-32-16-18-6-5-7-20(14-18)31-4/h5-11,14,17,22,27H,12-13,15-16H2,1-4H3,(H,24,26)/t22-/m1/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,7,19,21,8,20,18,23,9,10,11,12,22,13,24,25,26,29,27,28,30,31,32,33/E:(1,2)(8,9)(10,11)(28,29)/F:m/E:m/CRV:33.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;;;;;;s9;;;s19;s13s19;s14s15s20;s13;s20s22;d13;;;s24;s10s16;s11s17;s18s21;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;8.6714,-.0061,0;9.5368,-1.5099,0;7.8002,-.5074,0;8.6655,-2.0112,0;.8675,1.5027,0;.8675,.4975,0;9.5353,-.5099,0;0,2.0104,0;7.7928,-1.5125,0;5.6953,-1.1435,0;7.0564,-4.5115,0;6.0549,-5.51,0;11.2674,-.5124,0;-.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;6.0578,-3.51,0;3.4634,-1.0063,0;5.194,-2.0088,0;6.0564,-4.51,0;5.1965,-.2767,0;6.0593,-2.51,0;6.6953,-1.1449,0;6.4273,-1.1445,0;7.4248,-2.878,0;5.6978,.5886,0;10.4021,-.0111,0;0,3.0104,0;2.5981,-.505,0;6.926,-2.0113,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;8.6729,.4939,0;9.9698,-1.7599,0;7.3683,-.2555,0;8.6663,-2.5112,0;1.3012,1.7514,0;7.0571,-4.0115,0;7.0557,-5.0115,0;7.5564,-4.5122,0;6.5549,-5.5108,0;5.5549,-5.5093,0;6.0542,-6.01,0;11.518,-.0797,0;11.0167,-.945,0;11.7,-.763,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;4.5793,-1.0749,0;4.0781,-1.9402,0;5.5578,-3.5093,0;6.5578,-3.5108,0;3.2128,-1.4389,0;3.714,-.5736,0;4.9434,-2.4414,0;5.5564,-4.5093,0;4.6965,-.276,0;5.4484,1.0219,0;

Duplicates CHEMBL105279_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105279_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105279_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105279_s0.sdf

Formula	C₂₃H₃₂N₂O₆S₂
MW	496.64
InChIKey	ACXYSVKNGLLDLY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.0197
PSA	138.85
MR	129.681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.46127
PM7_Total_Energy_ev	-5753.06977
PM7_Electronic_Energy_ev	-52143.06309
PM7_Dipole_Debye	7.58881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	483.31
PM7_COSMO_Volue_cubic_ang	590.4
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.6070789081885857
OPENEYE_Name	(2~{R})-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]-4-[(3-methoxyphenyl)methylsulfanyl]butanehydroxamic acid
SMILES	c1cc(cc(c1)OC)CSCCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)CCSCc1cccc(c1)OC)CC(C)C
InChI	1/C23H32N2O6S2/c1-17(2)15-25(33(28,29)21-10-8-19(30-3)9-11-21)22(23(26)24-27)12-13-32-16-18-6-5-7-20(14-18)31-4/h5-11,14,17,22,27H,12-13,15-16H2,1-4H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H32N2O6S2/c1-17(2)15-25(33(28,29)21-10-8-19(30-3)9-11-21)22(23(26)24-27)12-13-32-16-18-6-5-7-20(14-18)31-4/h5-11,14,17,22,27H,12-13,15-16H2,1-4H3,(H,24,26)/t22-/m1/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,7,19,21,8,20,18,23,9,10,11,12,22,13,24,25,26,29,27,28,30,31,32,33/E:(1,2)(8,9)(10,11)(28,29)/F:m/E:m/CRV:33.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;;;;;;s9;;;s19;s13s19;s14s15s20;s13;s20s22;d13;;;s24;s10s16;s11s17;s18s21;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;8.6714,-.0061,0;9.5368,-1.5099,0;7.8002,-.5074,0;8.6655,-2.0112,0;.8675,1.5027,0;.8675,.4975,0;9.5353,-.5099,0;0,2.0104,0;7.7928,-1.5125,0;5.6953,-1.1435,0;7.0564,-4.5115,0;6.0549,-5.51,0;11.2674,-.5124,0;-.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;6.0578,-3.51,0;3.4634,-1.0063,0;5.194,-2.0088,0;6.0564,-4.51,0;5.1965,-.2767,0;6.0593,-2.51,0;6.6953,-1.1449,0;6.4273,-1.1445,0;7.4248,-2.878,0;5.6978,.5886,0;10.4021,-.0111,0;0,3.0104,0;2.5981,-.505,0;6.926,-2.0113,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;8.6729,.4939,0;9.9698,-1.7599,0;7.3683,-.2555,0;8.6663,-2.5112,0;1.3012,1.7514,0;7.0571,-4.0115,0;7.0557,-5.0115,0;7.5564,-4.5122,0;6.5549,-5.5108,0;5.5549,-5.5093,0;6.0542,-6.01,0;11.518,-.0797,0;11.0167,-.945,0;11.7,-.763,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;4.5793,-1.0749,0;4.0781,-1.9402,0;5.5578,-3.5093,0;6.5578,-3.5108,0;3.2128,-1.4389,0;3.714,-.5736,0;4.9434,-2.4414,0;5.5564,-4.5093,0;4.6965,-.276,0;5.4484,1.0219,0;
Duplicates	CHEMBL105279_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105279_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105279_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105279_s0.sdf