CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102441_s0 (2593)

Formula C₂₂H₂₅F₅N₂O₅S₂

MW 556.57

InChIKey AGLYKFTUNLOGBT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

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 1

XLogP3 0

XLogP 4.62

logP 5.7066

PSA 129.62

MR 122.979

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.38252

PM7_Total_Energy_ev -7568.32108

PM7_Electronic_Energy_ev -61965.70089

PM7_Dipole_Debye 10.85759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 488.41

PM7_COSMO_Volue_cubic_ang 602.5

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.3713911117078412

OPENEYE_Name (2~{R})-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanehydroxamic acid

SMILES c1cc(ccc1OC)S(=O)(=O)N(CC(C)C)C(C(=O)NO)CCSCc2c(c(c(c(c2F)F)F)F)F

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)CCSCc1c(F)c(F)c(c(c1F)F)F

InChI 1/C22H25F5N2O5S2/c1-12(2)10-29(36(32,33)14-6-4-13(34-3)5-7-14)16(22(30)28-31)8-9-35-11-15-17(23)19(25)21(27)20(26)18(15)24/h4-7,12,16,31H,8-11H2,1-3H3,(H,28,30)/f/h28H

InChI_3D 1S/C22H25F5N2O5S2/c1-12(2)10-29(36(32,33)14-6-4-13(34-3)5-7-14)16(22(30)28-31)8-9-35-11-15-17(23)19(25)21(27)20(26)18(15)24/h4-7,12,16,31H,8-11H2,1-3H3,(H,28,30)/t16-/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,18,20,19,17,22,6,12,5,21,7,8,9,10,11,13,30,31,32,33,34,23,24,25,28,26,27,29,35,36/E:(1,2)(4,5)(6,7)(17,18)(19,20)(23,24)(25,26)(32,33)/F:m/E:m/CRV:36.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFFFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s5;s7;d8;d9s10;s3d4;;;;;s5;;;s18;s13s18;s14s15s19;s13;s19s21;d13;;;s23;s6s16;s7;s8;s9;s10;s11;s17s20;s12s24d26d27;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.634,8.8405,0;;2.634,8.8376,0;1.1314,9.7051,0;3.1366,9.7082,0;1.634,10.5757,0;2.6392,10.5816,0;0,2.0104,0;-1.7321,5.0104,0;2.2321,4.1444,0;2.5981,5.5104,0;.866,-1.5,0;1.134,7.9745,0;-.366,5.3764,0;.866,4.5104,0;.134,6.2425,0;-.866,4.5104,0;1.7321,5.0104,0;-2.5981,4.5104,0;0,4.0104,0;-1.7321,6.0104,0;1,3.0104,0;-1,3.0104,0;-3.4641,5.0104,0;0,-1,0;3.1327,7.9709,0;.1314,9.7037,0;4.1366,9.7052,0;1.1315,11.4402,0;3.1392,11.4476,0;.634,7.1085,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.799,3.8944,0;2.6651,4.3944,0;2.4821,3.7114,0;2.8481,5.0774,0;2.3481,5.9434,0;3.0311,5.7604,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;.701,8.2245,0;1.567,7.7245,0;-.799,5.6264,0;.067,5.1264,0;.616,4.9434,0;1.116,4.0774,0;.567,5.9925,0;-.299,6.4925,0;-1.116,4.0774,0;1.4821,5.4434,0;-2.5981,4.0104,0;-3.8971,4.7604,0;

Duplicates CHEMBL102441_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102441_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102441_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102441_s0.sdf

Formula	C₂₂H₂₅F₅N₂O₅S₂
MW	556.57
InChIKey	AGLYKFTUNLOGBT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
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	1
XLogP3	0
XLogP	4.62
logP	5.7066
PSA	129.62
MR	122.979
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.38252
PM7_Total_Energy_ev	-7568.32108
PM7_Electronic_Energy_ev	-61965.70089
PM7_Dipole_Debye	10.85759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	488.41
PM7_COSMO_Volue_cubic_ang	602.5
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.3713911117078412
OPENEYE_Name	(2~{R})-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanehydroxamic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)N(CC(C)C)C(C(=O)NO)CCSCc2c(c(c(c(c2F)F)F)F)F
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)CCSCc1c(F)c(F)c(c(c1F)F)F
InChI	1/C22H25F5N2O5S2/c1-12(2)10-29(36(32,33)14-6-4-13(34-3)5-7-14)16(22(30)28-31)8-9-35-11-15-17(23)19(25)21(27)20(26)18(15)24/h4-7,12,16,31H,8-11H2,1-3H3,(H,28,30)/f/h28H
InChI_3D	1S/C22H25F5N2O5S2/c1-12(2)10-29(36(32,33)14-6-4-13(34-3)5-7-14)16(22(30)28-31)8-9-35-11-15-17(23)19(25)21(27)20(26)18(15)24/h4-7,12,16,31H,8-11H2,1-3H3,(H,28,30)/t16-/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,18,20,19,17,22,6,12,5,21,7,8,9,10,11,13,30,31,32,33,34,23,24,25,28,26,27,29,35,36/E:(1,2)(4,5)(6,7)(17,18)(19,20)(23,24)(25,26)(32,33)/F:m/E:m/CRV:36.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFFFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s5;s7;d8;d9s10;s3d4;;;;;s5;;;s18;s13s18;s14s15s19;s13;s19s21;d13;;;s23;s6s16;s7;s8;s9;s10;s11;s17s20;s12s24d26d27;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.634,8.8405,0;;2.634,8.8376,0;1.1314,9.7051,0;3.1366,9.7082,0;1.634,10.5757,0;2.6392,10.5816,0;0,2.0104,0;-1.7321,5.0104,0;2.2321,4.1444,0;2.5981,5.5104,0;.866,-1.5,0;1.134,7.9745,0;-.366,5.3764,0;.866,4.5104,0;.134,6.2425,0;-.866,4.5104,0;1.7321,5.0104,0;-2.5981,4.5104,0;0,4.0104,0;-1.7321,6.0104,0;1,3.0104,0;-1,3.0104,0;-3.4641,5.0104,0;0,-1,0;3.1327,7.9709,0;.1314,9.7037,0;4.1366,9.7052,0;1.1315,11.4402,0;3.1392,11.4476,0;.634,7.1085,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.799,3.8944,0;2.6651,4.3944,0;2.4821,3.7114,0;2.8481,5.0774,0;2.3481,5.9434,0;3.0311,5.7604,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;.701,8.2245,0;1.567,7.7245,0;-.799,5.6264,0;.067,5.1264,0;.616,4.9434,0;1.116,4.0774,0;.567,5.9925,0;-.299,6.4925,0;-1.116,4.0774,0;1.4821,5.4434,0;-2.5981,4.0104,0;-3.8971,4.7604,0;
Duplicates	CHEMBL102441_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102441_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102441_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102441_s0.sdf