CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189760 (2531875)

Formula C₂₄H₃₆N₄O₆S₂

MW 540.69

InChIKey QZOPORBPFODUFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.15

logP 4.1259

PSA 159.03

MR 142.91

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.60105

PM7_Total_Energy_ev -6303.47425

PM7_Electronic_Energy_ev -64470.52251

PM7_Dipole_Debye 9.36204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 494.29

PM7_COSMO_Volue_cubic_ang 636.86

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.4208146576278913

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

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

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1)O)C

InChI 1/C24H36N4O6S2/c1-19(2)17-28(35(30,31)22-10-8-21(25)9-11-22)18-24(29)23(16-20-6-4-3-5-7-20)26-36(32,33)27-12-14-34-15-13-27/h3-11,19,23-24,26,29H,12-18,25H2,1-2H3

InChI_3D 1S/C24H36N4O6S2/c1-19(2)17-28(35(30,31)22-10-8-21(25)9-11-22)18-24(29)23(16-20-6-4-3-5-7-20)26-36(32,33)27-12-14-34-15-13-27/h3-11,19,23-24,26,29H,12-18,25H2,1-2H3/t23-,24+/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,20,21,22,10,11,12,23,24,26,27,25,28,34,29,30,31,32,33,35,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31)(32,33)/CRV:35.6,36.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;s10;;;s17s18s20;s19;s21s23;s13s14;s11;s23;s20s21;;;;;s15s16;s24;s12s28d29d30;s25s27d31d32;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;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;s34;/rC:5.4901,-4.0117,0;5.493,-3.0116,0;4.6255,-4.5142,0;4.6225,-2.509,0;3.755,-4.0116,0;-3.2794,-6.4631,0;-3.2794,-4.7281,0;-2.2742,-6.4631,0;-2.2742,-4.7281,0;3.7491,-3.0065,0;-3.7769,-5.5956,0;-1.7665,-5.5956,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.3675,-7.8276,0;1.7335,-8.1937,0;2.2335,-2.1315,0;.7335,-6.4616,0;.7335,-4.7296,0;1.2335,-7.3276,0;1.7335,-2.9975,0;1.2335,-3.8635,0;.8675,-.4975,0;-4.7769,-5.5956,0;.8675,-2.4975,0;.2335,-5.5956,0;-.7665,-6.5956,0;-.7665,-4.5956,0;1.8675,-1.4975,0;-.1325,-1.4975,0;.8675,1.5129,0;2.0996,-4.3635,0;-.7665,-5.5956,0;.8675,-1.4975,0;5.9231,-4.2617,0;5.9264,-2.7623,0;4.6263,-5.0142,0;4.624,-2.009,0;3.3227,-4.2629,0;-3.53,-6.8957,0;-3.53,-4.2954,0;-2.0254,-6.8968,0;-2.0255,-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;.6175,-8.2606,0;.1175,-7.3946,0;-.0655,-8.0776,0;1.3005,-8.4437,0;2.1665,-7.9437,0;1.9835,-8.6267,0;1.8005,-1.8815,0;2.4835,-1.6985,0;1.1665,-6.2116,0;.3005,-6.7116,0;.3005,-4.4796,0;1.1665,-4.9796,0;1.6665,-7.0776,0;2.1665,-3.2475,0;.8005,-3.6135,0;-5.0269,-5.1626,0;-5.0269,-6.0286,0;.4345,-2.7475,0;2.0996,-4.8635,0;

Duplicates CHEMBL5189760

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189760.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189760.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189760.sdf

Formula	C₂₄H₃₆N₄O₆S₂
MW	540.69
InChIKey	QZOPORBPFODUFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.15
logP	4.1259
PSA	159.03
MR	142.91
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.60105
PM7_Total_Energy_ev	-6303.47425
PM7_Electronic_Energy_ev	-64470.52251
PM7_Dipole_Debye	9.36204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	494.29
PM7_COSMO_Volue_cubic_ang	636.86
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.4208146576278913
OPENEYE_Name	~{N}-[(1~{S},2~{R})-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]morpholine-4-sulfonamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N)O)NS(=O)(=O)N3CCOCC3
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1)O)C
InChI	1/C24H36N4O6S2/c1-19(2)17-28(35(30,31)22-10-8-21(25)9-11-22)18-24(29)23(16-20-6-4-3-5-7-20)26-36(32,33)27-12-14-34-15-13-27/h3-11,19,23-24,26,29H,12-18,25H2,1-2H3
InChI_3D	1S/C24H36N4O6S2/c1-19(2)17-28(35(30,31)22-10-8-21(25)9-11-22)18-24(29)23(16-20-6-4-3-5-7-20)26-36(32,33)27-12-14-34-15-13-27/h3-11,19,23-24,26,29H,12-18,25H2,1-2H3/t23-,24+/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,20,21,22,10,11,12,23,24,26,27,25,28,34,29,30,31,32,33,35,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31)(32,33)/CRV:35.6,36.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;s10;;;s17s18s20;s19;s21s23;s13s14;s11;s23;s20s21;;;;;s15s16;s24;s12s28d29d30;s25s27d31d32;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;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;s34;/rC:5.4901,-4.0117,0;5.493,-3.0116,0;4.6255,-4.5142,0;4.6225,-2.509,0;3.755,-4.0116,0;-3.2794,-6.4631,0;-3.2794,-4.7281,0;-2.2742,-6.4631,0;-2.2742,-4.7281,0;3.7491,-3.0065,0;-3.7769,-5.5956,0;-1.7665,-5.5956,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.3675,-7.8276,0;1.7335,-8.1937,0;2.2335,-2.1315,0;.7335,-6.4616,0;.7335,-4.7296,0;1.2335,-7.3276,0;1.7335,-2.9975,0;1.2335,-3.8635,0;.8675,-.4975,0;-4.7769,-5.5956,0;.8675,-2.4975,0;.2335,-5.5956,0;-.7665,-6.5956,0;-.7665,-4.5956,0;1.8675,-1.4975,0;-.1325,-1.4975,0;.8675,1.5129,0;2.0996,-4.3635,0;-.7665,-5.5956,0;.8675,-1.4975,0;5.9231,-4.2617,0;5.9264,-2.7623,0;4.6263,-5.0142,0;4.624,-2.009,0;3.3227,-4.2629,0;-3.53,-6.8957,0;-3.53,-4.2954,0;-2.0254,-6.8968,0;-2.0255,-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;.6175,-8.2606,0;.1175,-7.3946,0;-.0655,-8.0776,0;1.3005,-8.4437,0;2.1665,-7.9437,0;1.9835,-8.6267,0;1.8005,-1.8815,0;2.4835,-1.6985,0;1.1665,-6.2116,0;.3005,-6.7116,0;.3005,-4.4796,0;1.1665,-4.9796,0;1.6665,-7.0776,0;2.1665,-3.2475,0;.8005,-3.6135,0;-5.0269,-5.1626,0;-5.0269,-6.0286,0;.4345,-2.7475,0;2.0996,-4.8635,0;
Duplicates	CHEMBL5189760
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189760.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189760.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189760.sdf