CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104599_s0 (4779)

Formula C₂₇H₃₂N₂O₅S₂

MW 528.68

InChIKey XOOXBIFEOHDRHE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 15

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 2

XLogP3 0

XLogP 5.58

logP 6.7948

PSA 129.62

MR 143.213

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.24702

PM7_Total_Energy_ev -5948.75814

PM7_Electronic_Energy_ev -56597.89203

PM7_Dipole_Debye 9.3037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 510.04

PM7_COSMO_Volue_cubic_ang 638.82

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 2.816807517459481

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

SMILES c1ccc(cc1)CSCCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c2ccc(cc2)Oc3ccccc3

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(C)C)CCSCc1ccccc1

InChI 1/C27H32N2O5S2/c1-21(2)19-29(26(27(30)28-31)17-18-35-20-22-9-5-3-6-10-22)36(32,33)25-15-13-24(14-16-25)34-23-11-7-4-8-12-23/h3-16,21,26,31H,17-20H2,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H32N2O5S2/c1-21(2)19-29(26(27(30)28-31)17-18-35-20-22-9-5-3-6-10-22)36(32,33)25-15-13-24(14-16-25)34-23-11-7-4-8-12-23/h3-16,21,26,31H,17-20H2,1-2H3,(H,28,30)/t26-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,13,14,23,25,24,22,27,15,16,17,18,26,19,28,29,30,33,31,32,34,35,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(32,33)/F:m/E:m/CRV:36.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15;;;s23;s19s23;s20s21s24;s19;s24s26;d19;;;s28;s16s17;s22s25;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:;7.2656,11.3495,0;-.8675,.4975,0;.8675,.4975,0;6.7681,10.482,0;6.7681,12.217,0;-.8675,1.5027,0;.8675,1.5027,0;5.7629,10.482,0;5.7629,12.217,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;0,2.0104,0;5.2552,11.3495,0;3.0052,10.4835,0;2,8.7425,0;-1,7.0104,0;2.866,5.7783,0;2.5,4.4123,0;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;7.7656,11.3495,0;-1.3001,.2469,0;1.3001,.2469,0;7.0187,10.0494,0;7.0187,12.6497,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5142,10.0483,0;5.5142,12.6508,0;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;-.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 CHEMBL104599_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104599_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104599_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104599_s0.sdf

Formula	C₂₇H₃₂N₂O₅S₂
MW	528.68
InChIKey	XOOXBIFEOHDRHE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	15
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	2
XLogP3	0
XLogP	5.58
logP	6.7948
PSA	129.62
MR	143.213
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.24702
PM7_Total_Energy_ev	-5948.75814
PM7_Electronic_Energy_ev	-56597.89203
PM7_Dipole_Debye	9.3037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	510.04
PM7_COSMO_Volue_cubic_ang	638.82
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	2.816807517459481
OPENEYE_Name	(2~{R})-4-benzylsulfanyl-2-[isobutyl-(4-phenoxyphenyl)sulfonyl-amino]butanehydroxamic acid
SMILES	c1ccc(cc1)CSCCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c2ccc(cc2)Oc3ccccc3
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(C)C)CCSCc1ccccc1
InChI	1/C27H32N2O5S2/c1-21(2)19-29(26(27(30)28-31)17-18-35-20-22-9-5-3-6-10-22)36(32,33)25-15-13-24(14-16-25)34-23-11-7-4-8-12-23/h3-16,21,26,31H,17-20H2,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H32N2O5S2/c1-21(2)19-29(26(27(30)28-31)17-18-35-20-22-9-5-3-6-10-22)36(32,33)25-15-13-24(14-16-25)34-23-11-7-4-8-12-23/h3-16,21,26,31H,17-20H2,1-2H3,(H,28,30)/t26-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,13,14,23,25,24,22,27,15,16,17,18,26,19,28,29,30,33,31,32,34,35,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(32,33)/F:m/E:m/CRV:36.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15;;;s23;s19s23;s20s21s24;s19;s24s26;d19;;;s28;s16s17;s22s25;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:;7.2656,11.3495,0;-.8675,.4975,0;.8675,.4975,0;6.7681,10.482,0;6.7681,12.217,0;-.8675,1.5027,0;.8675,1.5027,0;5.7629,10.482,0;5.7629,12.217,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;0,2.0104,0;5.2552,11.3495,0;3.0052,10.4835,0;2,8.7425,0;-1,7.0104,0;2.866,5.7783,0;2.5,4.4123,0;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;7.7656,11.3495,0;-1.3001,.2469,0;1.3001,.2469,0;7.0187,10.0494,0;7.0187,12.6497,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5142,10.0483,0;5.5142,12.6508,0;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;-.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	CHEMBL104599_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104599_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104599_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104599_s0.sdf