CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199550 (2542529)

Formula C₂₅H₃₇N₃O₇S₂

MW 555.7

InChIKey SLAJDPKPJKUFGG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.78

logP 3.9711

PSA 142.24

MR 144.998

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.62798

PM7_Total_Energy_ev -6548.43207

PM7_Electronic_Energy_ev -67249.33461

PM7_Dipole_Debye 8.2716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 509.83

PM7_COSMO_Volue_cubic_ang 652.41

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.642342087312415

OPENEYE_Name ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]morpholine-4-sulfonamide

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NS(=O)(=O)N3CCOCC3

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1)O)CC(C)C

InChI 1/C25H37N3O7S2/c1-20(2)18-28(36(30,31)23-11-9-22(34-3)10-12-23)19-25(29)24(17-21-7-5-4-6-8-21)26-37(32,33)27-13-15-35-16-14-27/h4-12,20,24-26,29H,13-19H2,1-3H3

InChI_3D 1S/C25H37N3O7S2/c1-20(2)18-28(36(30,31)23-11-9-22(34-3)10-12-23)19-25(29)24(17-21-7-5-4-6-8-21)26-37(32,33)27-13-15-35-16-14-27/h4-12,20,24-26,29H,13-19H2,1-3H3/t24-,25+/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,6,7,8,9,13,14,15,16,20,21,22,23,10,11,12,24,25,27,26,28,34,29,30,31,32,35,33,36,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31)(32,33)/CRV:36.6,37.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;;s10;;;s17s18s21;s20;s22s24;s13s14;s24;s21s22;;;;;s15s16;s25;s11s19;s12s28d29d30;s26s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s34;/rC:-3.7551,-4.0117,0;-3.758,-3.0117,0;-2.8905,-4.5142,0;-2.8875,-2.509,0;-2.02,-4.0116,0;5.0144,-6.4631,0;5.0144,-4.7281,0;4.0092,-6.4631,0;4.0092,-4.7281,0;-2.0141,-3.0065,0;5.5119,-5.5956,0;3.5015,-5.5956,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.3675,-7.8276,0;.0015,-8.1937,0;7.0119,-4.7295,0;-.4985,-2.1315,0;1.0015,-6.4616,0;1.0015,-4.7296,0;.5015,-7.3276,0;.0015,-2.9975,0;.5015,-3.8635,0;.8675,-.4975,0;.8675,-2.4975,0;1.5015,-5.5956,0;2.5015,-6.5956,0;2.5015,-4.5956,0;1.8675,-1.4975,0;-.1325,-1.4975,0;.8675,1.5129,0;-.3645,-4.3635,0;6.5119,-5.5956,0;2.5015,-5.5956,0;.8675,-1.4975,0;-4.1881,-4.2617,0;-4.1914,-2.7623,0;-2.8913,-5.0142,0;-2.889,-2.0091,0;-1.5877,-4.2629,0;5.265,-6.8957,0;5.265,-4.2954,0;3.7605,-6.8968,0;3.7605,-4.2943,0;-.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;1.1175,-8.2606,0;1.6175,-7.3946,0;1.8005,-8.0776,0;.4345,-8.4437,0;-.2485,-8.6267,0;-.4315,-7.9437,0;6.5789,-4.4795,0;7.4449,-4.9795,0;7.2619,-4.2965,0;-.0655,-1.8815,0;-.7485,-1.6985,0;.5685,-6.2116,0;1.4345,-6.7116,0;1.4345,-4.4796,0;.5685,-4.9796,0;.0685,-7.0776,0;-.4315,-3.2475,0;.9345,-3.6135,0;1.3005,-2.7475,0;-.3645,-4.8635,0;

Duplicates CHEMBL5199550

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.sdf

Formula	C₂₅H₃₇N₃O₇S₂
MW	555.7
InChIKey	SLAJDPKPJKUFGG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.78
logP	3.9711
PSA	142.24
MR	144.998
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.62798
PM7_Total_Energy_ev	-6548.43207
PM7_Electronic_Energy_ev	-67249.33461
PM7_Dipole_Debye	8.2716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	509.83
PM7_COSMO_Volue_cubic_ang	652.41
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.642342087312415
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]morpholine-4-sulfonamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NS(=O)(=O)N3CCOCC3
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1)O)CC(C)C
InChI	1/C25H37N3O7S2/c1-20(2)18-28(36(30,31)23-11-9-22(34-3)10-12-23)19-25(29)24(17-21-7-5-4-6-8-21)26-37(32,33)27-13-15-35-16-14-27/h4-12,20,24-26,29H,13-19H2,1-3H3
InChI_3D	1S/C25H37N3O7S2/c1-20(2)18-28(36(30,31)23-11-9-22(34-3)10-12-23)19-25(29)24(17-21-7-5-4-6-8-21)26-37(32,33)27-13-15-35-16-14-27/h4-12,20,24-26,29H,13-19H2,1-3H3/t24-,25+/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,6,7,8,9,13,14,15,16,20,21,22,23,10,11,12,24,25,27,26,28,34,29,30,31,32,35,33,36,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31)(32,33)/CRV:36.6,37.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;;s10;;;s17s18s21;s20;s22s24;s13s14;s24;s21s22;;;;;s15s16;s25;s11s19;s12s28d29d30;s26s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s34;/rC:-3.7551,-4.0117,0;-3.758,-3.0117,0;-2.8905,-4.5142,0;-2.8875,-2.509,0;-2.02,-4.0116,0;5.0144,-6.4631,0;5.0144,-4.7281,0;4.0092,-6.4631,0;4.0092,-4.7281,0;-2.0141,-3.0065,0;5.5119,-5.5956,0;3.5015,-5.5956,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.3675,-7.8276,0;.0015,-8.1937,0;7.0119,-4.7295,0;-.4985,-2.1315,0;1.0015,-6.4616,0;1.0015,-4.7296,0;.5015,-7.3276,0;.0015,-2.9975,0;.5015,-3.8635,0;.8675,-.4975,0;.8675,-2.4975,0;1.5015,-5.5956,0;2.5015,-6.5956,0;2.5015,-4.5956,0;1.8675,-1.4975,0;-.1325,-1.4975,0;.8675,1.5129,0;-.3645,-4.3635,0;6.5119,-5.5956,0;2.5015,-5.5956,0;.8675,-1.4975,0;-4.1881,-4.2617,0;-4.1914,-2.7623,0;-2.8913,-5.0142,0;-2.889,-2.0091,0;-1.5877,-4.2629,0;5.265,-6.8957,0;5.265,-4.2954,0;3.7605,-6.8968,0;3.7605,-4.2943,0;-.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;1.1175,-8.2606,0;1.6175,-7.3946,0;1.8005,-8.0776,0;.4345,-8.4437,0;-.2485,-8.6267,0;-.4315,-7.9437,0;6.5789,-4.4795,0;7.4449,-4.9795,0;7.2619,-4.2965,0;-.0655,-1.8815,0;-.7485,-1.6985,0;.5685,-6.2116,0;1.4345,-6.7116,0;1.4345,-4.4796,0;.5685,-4.9796,0;.0685,-7.0776,0;-.4315,-3.2475,0;.9345,-3.6135,0;1.3005,-2.7475,0;-.3645,-4.8635,0;
Duplicates	CHEMBL5199550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199550.sdf