CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190456 (2532681)

Formula C₂₆H₃₈N₄O₇S₂

MW 582.73

InChIKey KFIYUUNNABMJFJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.04

logP 3.5166

PSA 173.11

MR 152.463

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.56132

PM7_Total_Energy_ev -6870.79685

PM7_Electronic_Energy_ev -75123.414

PM7_Dipole_Debye 8.48869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 477.03

PM7_COSMO_Volue_cubic_ang 701.21

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.4954275684530773

OPENEYE_Name ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[[4-(hydroxyamino)phenyl]sulfonyl-isobutyl-amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)NO)O)NC(=O)CN3CCS(=O)(=O)CC3

Canonical_SMILES ONc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)CN1CCS(=O)(=O)CC1)O)CC(C)C

InChI 1/C26H38N4O7S2/c1-20(2)17-30(39(36,37)23-10-8-22(28-33)9-11-23)18-25(31)24(16-21-6-4-3-5-7-21)27-26(32)19-29-12-14-38(34,35)15-13-29/h3-11,20,24-25,28,31,33H,12-19H2,1-2H3,(H,27,32)/f/h27H

InChI_3D 1S/C26H38N4O7S2/c1-20(2)17-30(39(36,37)23-10-8-22(28-33)9-11-23)18-25(31)24(16-21-6-4-3-5-7-21)27-26(32)19-29-12-14-38(34,35)15-13-29/h3-11,20,24-25,28,31,33H,12-19H2,1-2H3,(H,27,32)/t24-,25+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,15,16,17,20,22,23,21,24,10,11,12,25,26,13,29,28,27,30,36,31,37,32,33,34,35,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)(36,37)/F:m/E:m/CRV:38.6,39.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;;;s10;s13;;;s18s19s22;s20;s23s25;s14s15s21;s11;s13s25;s22s23;d13;;;;;s26;s28;s16s17d32d33;s12s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s36;s37;/rC:-4.0089,-3.9975,0;-3.5114,-3.13,0;-3.5114,-4.865,0;-2.5062,-3.13,0;-2.5062,-4.865,0;5.5092,-1.389,0;4.0066,-.5215,0;5.0066,-2.2595,0;3.504,-1.392,0;-1.9985,-3.9975,0;5.0067,-.5244,0;4.0015,-2.2654,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.1355,-6.2295,0;4.5015,-6.5956,0;-.9985,-3.9975,0;.8675,-1.4975,0;3.5015,-4.8635,0;2.0015,-3.9975,0;4.0015,-5.7295,0;.0015,-3.9975,0;1.0015,-3.9975,0;.8675,-.4975,0;5.5067,.3416,0;.0015,-2.9975,0;3.0015,-3.9975,0;1.7335,-2.9975,0;.2232,2.2777,0;1.5118,2.2777,0;4.3675,-3.6315,0;2.6355,-2.6315,0;1.0015,-4.9975,0;5.0067,1.2077,0;.8675,1.5129,0;3.5015,-3.1315,0;-4.5089,-3.9975,0;-3.7621,-2.6974,0;-3.762,-5.2977,0;-2.2575,-2.6963,0;-2.2575,-5.2988,0;6.0092,-1.3883,0;3.7573,-.0881,0;5.2579,-2.6918,0;3.004,-1.3905,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.3855,-6.6626,0;2.8855,-5.7965,0;2.7024,-6.4795,0;4.0685,-6.8456,0;4.9345,-6.3456,0;4.7515,-7.0286,0;-.9985,-3.4975,0;-.9985,-4.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.0685,-5.1135,0;3.9345,-4.6135,0;2.0015,-3.4975,0;2.0015,-4.4975,0;4.4345,-5.4795,0;.0015,-4.4975,0;1.0015,-3.4975,0;6.0067,.3416,0;-.4315,-2.7475,0;1.4345,-5.2475,0;5.2567,1.6407,0;

Duplicates CHEMBL5190456

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190456.sdf

Formula	C₂₆H₃₈N₄O₇S₂
MW	582.73
InChIKey	KFIYUUNNABMJFJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.04
logP	3.5166
PSA	173.11
MR	152.463
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.56132
PM7_Total_Energy_ev	-6870.79685
PM7_Electronic_Energy_ev	-75123.414
PM7_Dipole_Debye	8.48869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	477.03
PM7_COSMO_Volue_cubic_ang	701.21
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.4954275684530773
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[[4-(hydroxyamino)phenyl]sulfonyl-isobutyl-amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)NO)O)NC(=O)CN3CCS(=O)(=O)CC3
Canonical_SMILES	ONc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)CN1CCS(=O)(=O)CC1)O)CC(C)C
InChI	1/C26H38N4O7S2/c1-20(2)17-30(39(36,37)23-10-8-22(28-33)9-11-23)18-25(31)24(16-21-6-4-3-5-7-21)27-26(32)19-29-12-14-38(34,35)15-13-29/h3-11,20,24-25,28,31,33H,12-19H2,1-2H3,(H,27,32)/f/h27H
InChI_3D	1S/C26H38N4O7S2/c1-20(2)17-30(39(36,37)23-10-8-22(28-33)9-11-23)18-25(31)24(16-21-6-4-3-5-7-21)27-26(32)19-29-12-14-38(34,35)15-13-29/h3-11,20,24-25,28,31,33H,12-19H2,1-2H3,(H,27,32)/t24-,25+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,15,16,17,20,22,23,21,24,10,11,12,25,26,13,29,28,27,30,36,31,37,32,33,34,35,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)(36,37)/F:m/E:m/CRV:38.6,39.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;;;s10;s13;;;s18s19s22;s20;s23s25;s14s15s21;s11;s13s25;s22s23;d13;;;;;s26;s28;s16s17d32d33;s12s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s36;s37;/rC:-4.0089,-3.9975,0;-3.5114,-3.13,0;-3.5114,-4.865,0;-2.5062,-3.13,0;-2.5062,-4.865,0;5.5092,-1.389,0;4.0066,-.5215,0;5.0066,-2.2595,0;3.504,-1.392,0;-1.9985,-3.9975,0;5.0067,-.5244,0;4.0015,-2.2654,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.1355,-6.2295,0;4.5015,-6.5956,0;-.9985,-3.9975,0;.8675,-1.4975,0;3.5015,-4.8635,0;2.0015,-3.9975,0;4.0015,-5.7295,0;.0015,-3.9975,0;1.0015,-3.9975,0;.8675,-.4975,0;5.5067,.3416,0;.0015,-2.9975,0;3.0015,-3.9975,0;1.7335,-2.9975,0;.2232,2.2777,0;1.5118,2.2777,0;4.3675,-3.6315,0;2.6355,-2.6315,0;1.0015,-4.9975,0;5.0067,1.2077,0;.8675,1.5129,0;3.5015,-3.1315,0;-4.5089,-3.9975,0;-3.7621,-2.6974,0;-3.762,-5.2977,0;-2.2575,-2.6963,0;-2.2575,-5.2988,0;6.0092,-1.3883,0;3.7573,-.0881,0;5.2579,-2.6918,0;3.004,-1.3905,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.3855,-6.6626,0;2.8855,-5.7965,0;2.7024,-6.4795,0;4.0685,-6.8456,0;4.9345,-6.3456,0;4.7515,-7.0286,0;-.9985,-3.4975,0;-.9985,-4.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.0685,-5.1135,0;3.9345,-4.6135,0;2.0015,-3.4975,0;2.0015,-4.4975,0;4.4345,-5.4795,0;.0015,-4.4975,0;1.0015,-3.4975,0;6.0067,.3416,0;-.4315,-2.7475,0;1.4345,-5.2475,0;5.2567,1.6407,0;
Duplicates	CHEMBL5190456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190456.sdf