CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106016_s0 (6303)

Formula C₂₆H₃₀N₄O₆S₂

MW 558.67

InChIKey MMOBDSFVSOBMOV-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 4.4574

PSA 171.61

MR 143.666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.14956

PM7_Total_Energy_ev -6466.53896

PM7_Electronic_Energy_ev -63268.6553

PM7_Dipole_Debye 10.27167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 496.29

PM7_COSMO_Volue_cubic_ang 655.88

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 2.6913511527004275

OPENEYE_Name 2-[[(1~{R})-3-benzylsulfanyl-1-(hydroxycarbamoyl)propyl]-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(3-pyridylmethyl)acetamide

SMILES c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)NCc2cccnc2)S(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)CCSCc1ccccc1)CC(=O)NCc1cccnc1

InChI 1/C26H30N4O6S2/c1-36-22-9-11-23(12-10-22)38(34,35)30(18-25(31)28-17-21-8-5-14-27-16-21)24(26(32)29-33)13-15-37-19-20-6-3-2-4-7-20/h2-12,14,16,24,33H,13,15,17-19H2,1H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C26H30N4O6S2/c1-36-22-9-11-23(12-10-22)38(34,35)30(18-25(31)28-17-21-8-5-14-27-16-21)24(26(32)29-33)13-15-37-19-20-6-3-2-4-7-20/h2-12,14,16,24,33H,13,15,17-19H2,1H3,(H,28,31)(H,29,32)/t24-/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,24,12,25,13,21,23,22,14,15,16,17,26,18,19,27,28,29,30,31,32,35,33,34,36,37,38/E:(3,4)(6,7)(9,10)(11,12)(34,35)/F:m/E:m/CRV:38.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s7d13;s8d9;s10d11;;;;s15;s14;s18;;s24;s19s24;d12s13;s18s21;s19;s23s26;d18;d19;;;s29;s16s20;s22s25;s17s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s35;/rC:2.5658,5.5662,0;3.5658,5.5677,0;2.062,4.7024,0;-.8675,.4975,0;4.0672,4.6964,0;2.5634,3.8311,0;;4.3229,-4.5204,0;6.0579,-4.5229,0;4.3243,-3.5152,0;6.0593,-3.5177,0;-.8675,1.5027,0;.8675,1.5027,0;3.5685,3.8237,0;.8675,.4975,0;5.1896,-5.0192,0;5.1925,-3.0088,0;3.4648,-.0063,0;6.9289,-.0113,0;6.0535,-6.5204,0;1.7328,-.0038,0;4.0672,2.957,0;4.3301,-.5075,0;5.5635,.3567,0;5.0647,1.2235,0;6.0622,-.51,0;0,2.0104,0;2.5981,-.505,0;7.7942,-.5125,0;5.1954,-1.0088,0;3.4663,.9937,0;6.9304,.9887,0;4.194,-2.0073,0;6.194,-2.0102,0;8.661,-.0138,0;5.1882,-6.0192,0;4.566,2.0902,0;5.194,-2.0088,0;2.3164,5.9996,0;3.8158,6.0007,0;1.562,4.7038,0;-1.3001,.2469,0;4.5672,4.6972,0;2.3115,3.3992,0;0,-.5,0;3.8898,-4.7704,0;6.4901,-4.7742,0;3.8909,-3.2659,0;6.4934,-3.2696,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3041,-6.0878,0;5.8029,-6.9531,0;6.4861,-6.7711,0;1.9834,.4289,0;1.4822,-.4364,0;4.5006,3.2063,0;3.6338,2.7076,0;4.5808,-.0749,0;4.0795,-.9402,0;5.9968,.6061,0;5.1301,.1073,0;4.6313,.9741,0;5.4981,1.4728,0;6.3116,-.9434,0;2.5974,-1.005,0;7.7935,-1.0125,0;9.0936,-.2644,0;

Duplicates CHEMBL106016_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106016_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106016_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106016_s0.sdf

Formula	C₂₆H₃₀N₄O₆S₂
MW	558.67
InChIKey	MMOBDSFVSOBMOV-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	4.4574
PSA	171.61
MR	143.666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.14956
PM7_Total_Energy_ev	-6466.53896
PM7_Electronic_Energy_ev	-63268.6553
PM7_Dipole_Debye	10.27167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	496.29
PM7_COSMO_Volue_cubic_ang	655.88
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	2.6913511527004275
OPENEYE_Name	2-[[(1~{R})-3-benzylsulfanyl-1-(hydroxycarbamoyl)propyl]-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(3-pyridylmethyl)acetamide
SMILES	c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)NCc2cccnc2)S(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)CCSCc1ccccc1)CC(=O)NCc1cccnc1
InChI	1/C26H30N4O6S2/c1-36-22-9-11-23(12-10-22)38(34,35)30(18-25(31)28-17-21-8-5-14-27-16-21)24(26(32)29-33)13-15-37-19-20-6-3-2-4-7-20/h2-12,14,16,24,33H,13,15,17-19H2,1H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C26H30N4O6S2/c1-36-22-9-11-23(12-10-22)38(34,35)30(18-25(31)28-17-21-8-5-14-27-16-21)24(26(32)29-33)13-15-37-19-20-6-3-2-4-7-20/h2-12,14,16,24,33H,13,15,17-19H2,1H3,(H,28,31)(H,29,32)/t24-/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,24,12,25,13,21,23,22,14,15,16,17,26,18,19,27,28,29,30,31,32,35,33,34,36,37,38/E:(3,4)(6,7)(9,10)(11,12)(34,35)/F:m/E:m/CRV:38.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s7d13;s8d9;s10d11;;;;s15;s14;s18;;s24;s19s24;d12s13;s18s21;s19;s23s26;d18;d19;;;s29;s16s20;s22s25;s17s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s35;/rC:2.5658,5.5662,0;3.5658,5.5677,0;2.062,4.7024,0;-.8675,.4975,0;4.0672,4.6964,0;2.5634,3.8311,0;;4.3229,-4.5204,0;6.0579,-4.5229,0;4.3243,-3.5152,0;6.0593,-3.5177,0;-.8675,1.5027,0;.8675,1.5027,0;3.5685,3.8237,0;.8675,.4975,0;5.1896,-5.0192,0;5.1925,-3.0088,0;3.4648,-.0063,0;6.9289,-.0113,0;6.0535,-6.5204,0;1.7328,-.0038,0;4.0672,2.957,0;4.3301,-.5075,0;5.5635,.3567,0;5.0647,1.2235,0;6.0622,-.51,0;0,2.0104,0;2.5981,-.505,0;7.7942,-.5125,0;5.1954,-1.0088,0;3.4663,.9937,0;6.9304,.9887,0;4.194,-2.0073,0;6.194,-2.0102,0;8.661,-.0138,0;5.1882,-6.0192,0;4.566,2.0902,0;5.194,-2.0088,0;2.3164,5.9996,0;3.8158,6.0007,0;1.562,4.7038,0;-1.3001,.2469,0;4.5672,4.6972,0;2.3115,3.3992,0;0,-.5,0;3.8898,-4.7704,0;6.4901,-4.7742,0;3.8909,-3.2659,0;6.4934,-3.2696,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3041,-6.0878,0;5.8029,-6.9531,0;6.4861,-6.7711,0;1.9834,.4289,0;1.4822,-.4364,0;4.5006,3.2063,0;3.6338,2.7076,0;4.5808,-.0749,0;4.0795,-.9402,0;5.9968,.6061,0;5.1301,.1073,0;4.6313,.9741,0;5.4981,1.4728,0;6.3116,-.9434,0;2.5974,-1.005,0;7.7935,-1.0125,0;9.0936,-.2644,0;
Duplicates	CHEMBL106016_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106016_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106016_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106016_s0.sdf