CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102504_s0 (2653)

Formula C₂₈H₃₈N₂O₅S₂

MW 546.74

InChIKey MEVLEABHOAUFQW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

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 5.47

logP 6.8348

PSA 129.62

MR 149.602

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.80176

PM7_Total_Energy_ev -6153.10432

PM7_Electronic_Energy_ev -59217.09185

PM7_Dipole_Debye 9.26962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 541.47

PM7_COSMO_Volue_cubic_ang 667.44

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.5109566871244087

OPENEYE_Name (2~{R})-4-[[4-[(1~{R})-cyclohex-2-en-1-yl]phenyl]methylsulfanyl]-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butanehydroxamic acid

SMILES c1cc(ccc1C2C=CCCC2)CSCCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)CCSCc1ccc(cc1)[C@@H]1CCCC=C1

InChI 1/C28H38N2O5S2/c1-21(2)19-30(37(33,34)26-15-13-25(35-3)14-16-26)27(28(31)29-32)17-18-36-20-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h5,7,9-16,21,23,27,32H,4,6,8,17-20H2,1-3H3,(H,29,31)/f/h29H

InChI_3D 1S/C28H38N2O5S2/c1-21(2)19-30(37(33,34)26-15-13-25(35-3)14-16-26)27(28(31)29-32)17-18-36-20-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h5,7,9-16,21,23,27,32H,4,6,8,17-20H2,1-3H3,(H,29,31)/t23-,27+/m0/s1

AuxInfo 1/1/N:20,21,22,16,13,17,14,18,3,4,1,2,5,6,7,8,24,26,25,23,28,10,19,9,11,12,27,15,29,30,31,34,32,33,35,36,37/E:(1,2)(9,10)(11,12)(13,14)(15,16)(33,34)/F:m/E:m/CRV:37.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;s13;s16;s17;s9s14s18;;;;s10;;;s24;s15s24;s20s21s25;s15;s25s27;d15;;;s29;s11s22;s23s26;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s34;/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;.2945,-3.46,0;-.3475,-2.6932,0;-1,7.0104,0;1.2805,-3.293,0;1.628,-2.3498,0;.9895,-1.5735,0;0,-1.75,0;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;-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;.1216,-3.9291,0;-.8401,-2.7788,0;1.7725,-3.3823,0;1.2776,-3.793,0;1.9524,-1.9693,0;2.0596,-2.6024,0;.8194,-1.1033,0;1.424,-1.3261,0;-.4922,-1.6622,0;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;1.933,6.3944,0;1.067,5.8944,0;.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 CHEMBL102504_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102504_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102504_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102504_s0.sdf

Formula	C₂₈H₃₈N₂O₅S₂
MW	546.74
InChIKey	MEVLEABHOAUFQW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
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	5.47
logP	6.8348
PSA	129.62
MR	149.602
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.80176
PM7_Total_Energy_ev	-6153.10432
PM7_Electronic_Energy_ev	-59217.09185
PM7_Dipole_Debye	9.26962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	541.47
PM7_COSMO_Volue_cubic_ang	667.44
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.5109566871244087
OPENEYE_Name	(2~{R})-4-[[4-[(1~{R})-cyclohex-2-en-1-yl]phenyl]methylsulfanyl]-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butanehydroxamic acid
SMILES	c1cc(ccc1C2C=CCCC2)CSCCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)CCSCc1ccc(cc1)[C@@H]1CCCC=C1
InChI	1/C28H38N2O5S2/c1-21(2)19-30(37(33,34)26-15-13-25(35-3)14-16-26)27(28(31)29-32)17-18-36-20-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h5,7,9-16,21,23,27,32H,4,6,8,17-20H2,1-3H3,(H,29,31)/f/h29H
InChI_3D	1S/C28H38N2O5S2/c1-21(2)19-30(37(33,34)26-15-13-25(35-3)14-16-26)27(28(31)29-32)17-18-36-20-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h5,7,9-16,21,23,27,32H,4,6,8,17-20H2,1-3H3,(H,29,31)/t23-,27+/m0/s1
AuxInfo	1/1/N:20,21,22,16,13,17,14,18,3,4,1,2,5,6,7,8,24,26,25,23,28,10,19,9,11,12,27,15,29,30,31,34,32,33,35,36,37/E:(1,2)(9,10)(11,12)(13,14)(15,16)(33,34)/F:m/E:m/CRV:37.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;s13;s16;s17;s9s14s18;;;;s10;;;s24;s15s24;s20s21s25;s15;s25s27;d15;;;s29;s11s22;s23s26;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s34;/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;.2945,-3.46,0;-.3475,-2.6932,0;-1,7.0104,0;1.2805,-3.293,0;1.628,-2.3498,0;.9895,-1.5735,0;0,-1.75,0;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;-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;.1216,-3.9291,0;-.8401,-2.7788,0;1.7725,-3.3823,0;1.2776,-3.793,0;1.9524,-1.9693,0;2.0596,-2.6024,0;.8194,-1.1033,0;1.424,-1.3261,0;-.4922,-1.6622,0;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;1.933,6.3944,0;1.067,5.8944,0;.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	CHEMBL102504_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102504_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102504_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102504_s0.sdf