CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105535_s0 (5742)

Formula C₂₁H₂₉N₃O₅S₂

MW 467.6

InChIKey SSFOEYVZLXDDTG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 4.4061

PSA 142.51

MR 120.984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.63108

PM7_Total_Energy_ev -5357.80685

PM7_Electronic_Energy_ev -47559.31608

PM7_Dipole_Debye 10.77066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 449.41

PM7_COSMO_Volue_cubic_ang 553.8

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.5962503135189365

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

SMILES c1cc(cnc1)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)CCSCc1cccnc1

InChI 1/C21H29N3O5S2/c1-16(2)14-24(31(27,28)19-8-6-18(29-3)7-9-19)20(21(25)23-26)10-12-30-15-17-5-4-11-22-13-17/h4-9,11,13,16,20,26H,10,12,14-15H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H29N3O5S2/c1-16(2)14-24(31(27,28)19-8-6-18(29-3)7-9-19)20(21(25)23-26)10-12-30-15-17-5-4-11-22-13-17/h4-9,11,13,16,20,26H,10,12,14-15H2,1-3H3,(H,23,25)/t20-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,17,7,19,8,18,16,21,9,10,11,20,12,22,23,24,25,28,26,27,29,30,31/E:(1,2)(6,7)(8,9)(27,28)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;;;;;s9;;;s17;s12s17;s13s14s18;d7s8;s12;s18s20;d12;;;s23;s10s15;s16s19;s11s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s28;/rC:-.8675,.4975,0;;8.6714,-.0061,0;9.5368,-1.5099,0;7.8002,-.5074,0;8.6655,-2.0112,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;9.5353,-.5099,0;7.7928,-1.5125,0;5.6953,-1.1435,0;7.0564,-4.5115,0;6.0549,-5.51,0;11.2674,-.5124,0;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;0,2.0104,0;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;2.5981,-.505,0;6.926,-2.0113,0;-1.3001,.2469,0;0,-.5,0;8.6729,.4939,0;9.9698,-1.7599,0;7.3683,-.2555,0;8.6663,-2.5112,0;-1.3012,1.7514,0;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;1.4822,-.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 CHEMBL105535_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105535_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105535_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105535_s0.sdf

Formula	C₂₁H₂₉N₃O₅S₂
MW	467.6
InChIKey	SSFOEYVZLXDDTG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	4.4061
PSA	142.51
MR	120.984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.63108
PM7_Total_Energy_ev	-5357.80685
PM7_Electronic_Energy_ev	-47559.31608
PM7_Dipole_Debye	10.77066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	449.41
PM7_COSMO_Volue_cubic_ang	553.8
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.5962503135189365
OPENEYE_Name	(2~{R})-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]-4-(3-pyridylmethylsulfanyl)butanehydroxamic acid
SMILES	c1cc(cnc1)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)CCSCc1cccnc1
InChI	1/C21H29N3O5S2/c1-16(2)14-24(31(27,28)19-8-6-18(29-3)7-9-19)20(21(25)23-26)10-12-30-15-17-5-4-11-22-13-17/h4-9,11,13,16,20,26H,10,12,14-15H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H29N3O5S2/c1-16(2)14-24(31(27,28)19-8-6-18(29-3)7-9-19)20(21(25)23-26)10-12-30-15-17-5-4-11-22-13-17/h4-9,11,13,16,20,26H,10,12,14-15H2,1-3H3,(H,23,25)/t20-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,17,7,19,8,18,16,21,9,10,11,20,12,22,23,24,25,28,26,27,29,30,31/E:(1,2)(6,7)(8,9)(27,28)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;;;;;s9;;;s17;s12s17;s13s14s18;d7s8;s12;s18s20;d12;;;s23;s10s15;s16s19;s11s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s28;/rC:-.8675,.4975,0;;8.6714,-.0061,0;9.5368,-1.5099,0;7.8002,-.5074,0;8.6655,-2.0112,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;9.5353,-.5099,0;7.7928,-1.5125,0;5.6953,-1.1435,0;7.0564,-4.5115,0;6.0549,-5.51,0;11.2674,-.5124,0;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;0,2.0104,0;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;2.5981,-.505,0;6.926,-2.0113,0;-1.3001,.2469,0;0,-.5,0;8.6729,.4939,0;9.9698,-1.7599,0;7.3683,-.2555,0;8.6663,-2.5112,0;-1.3012,1.7514,0;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;1.4822,-.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	CHEMBL105535_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105535_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105535_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105535_s0.sdf