CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192640 (2535048)

Formula C₂₇H₃₉N₃O₇S₂

MW 581.74

InChIKey NWONAALFPNSZOI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.99

logP 3.6511

PSA 150.08

MR 153.727

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.66822

PM7_Total_Energy_ev -6822.02564

PM7_Electronic_Energy_ev -74008.40049

PM7_Dipole_Debye 7.51757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 490.19

PM7_COSMO_Volue_cubic_ang 703.99

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.776

PM7_Global_Hardness_ev 4.388

PM7_Global_Softness_ev 0.22789425706472197

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.097

PM7_Electrophilicity_ev 2.6692798541476757

OPENEYE_Name ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-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)OC)O)NC(=O)CN3CCS(=O)(=O)CC3

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)CN1CCS(=O)(=O)CC1)O)CC(C)C

InChI 1/C27H39N3O7S2/c1-21(2)18-30(39(35,36)24-11-9-23(37-3)10-12-24)19-26(31)25(17-22-7-5-4-6-8-22)28-27(32)20-29-13-15-38(33,34)16-14-29/h4-12,21,25-26,31H,13-20H2,1-3H3,(H,28,32)/f/h28H

InChI_3D 1S/C27H39N3O7S2/c1-21(2)18-30(39(35,36)24-11-9-23(37-3)10-12-24)19-26(31)25(17-22-7-5-4-6-8-22)28-27(32)20-29-13-15-38(33,34)16-14-29/h4-12,21,25-26,31H,13-20H2,1-3H3,(H,28,32)/t25-,26+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,15,16,17,21,23,24,22,25,10,11,12,26,27,13,29,28,30,36,31,32,33,34,35,37,38,39/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(33,34)(35,36)/F:m/E:m/CRV:38.6,39.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;;;;s10;s13;;;s18s19s23;s21;s24s26;s14s15s22;s13s26;s23s24;d13;;;;;s27;s11s20;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s36;/rC:5.7439,-3.9975,0;5.2464,-3.13,0;5.2464,-4.865,0;4.2412,-3.13,0;4.2412,-4.865,0;-2.2716,-.5215,0;-3.7742,-1.389,0;-1.769,-1.392,0;-3.2716,-2.2595,0;3.7335,-3.9975,0;-3.2717,-.5244,0;-2.2665,-2.2655,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.4004,-6.2296,0;-2.7665,-6.5956,0;-3.2717,1.2077,0;2.7335,-3.9975,0;.8675,-1.4975,0;-1.7665,-4.8635,0;-.2665,-3.9975,0;-2.2665,-5.7296,0;1.7335,-3.9975,0;.7335,-3.9975,0;.8675,-.4975,0;1.7335,-2.9975,0;-1.2665,-3.9975,0;.0015,-2.9975,0;.2232,2.2777,0;1.5118,2.2777,0;-.9004,-2.6315,0;-2.6325,-3.6315,0;.7335,-4.9975,0;-3.7717,.3416,0;.8675,1.5129,0;-1.7665,-3.1315,0;6.2439,-3.9975,0;5.4971,-2.6973,0;5.4971,-5.2976,0;3.9925,-2.6963,0;3.9925,-5.2987,0;-2.0223,-.0881,0;-4.2742,-1.3883,0;-1.269,-1.3905,0;-3.5229,-2.6918,0;-.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;-1.6504,-6.6626,0;-1.1504,-5.7965,0;-.9674,-6.4796,0;-2.3335,-6.8456,0;-3.1995,-6.3456,0;-3.0165,-7.0286,0;-2.8387,.9577,0;-3.7047,1.4577,0;-3.0217,1.6407,0;2.7335,-3.4975,0;2.7335,-4.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;-1.3335,-5.1135,0;-2.1995,-4.6135,0;-.2665,-3.4975,0;-.2665,-4.4975,0;-2.6995,-5.4796,0;1.7335,-4.4975,0;.7335,-3.4975,0;2.1665,-2.7475,0;.3005,-5.2475,0;

Duplicates CHEMBL5192640

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192640.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192640.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192640.sdf

Formula	C₂₇H₃₉N₃O₇S₂
MW	581.74
InChIKey	NWONAALFPNSZOI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.99
logP	3.6511
PSA	150.08
MR	153.727
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.66822
PM7_Total_Energy_ev	-6822.02564
PM7_Electronic_Energy_ev	-74008.40049
PM7_Dipole_Debye	7.51757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	490.19
PM7_COSMO_Volue_cubic_ang	703.99
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.776
PM7_Global_Hardness_ev	4.388
PM7_Global_Softness_ev	0.22789425706472197
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.097
PM7_Electrophilicity_ev	2.6692798541476757
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-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)OC)O)NC(=O)CN3CCS(=O)(=O)CC3
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)CN1CCS(=O)(=O)CC1)O)CC(C)C
InChI	1/C27H39N3O7S2/c1-21(2)18-30(39(35,36)24-11-9-23(37-3)10-12-24)19-26(31)25(17-22-7-5-4-6-8-22)28-27(32)20-29-13-15-38(33,34)16-14-29/h4-12,21,25-26,31H,13-20H2,1-3H3,(H,28,32)/f/h28H
InChI_3D	1S/C27H39N3O7S2/c1-21(2)18-30(39(35,36)24-11-9-23(37-3)10-12-24)19-26(31)25(17-22-7-5-4-6-8-22)28-27(32)20-29-13-15-38(33,34)16-14-29/h4-12,21,25-26,31H,13-20H2,1-3H3,(H,28,32)/t25-,26+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,15,16,17,21,23,24,22,25,10,11,12,26,27,13,29,28,30,36,31,32,33,34,35,37,38,39/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(33,34)(35,36)/F:m/E:m/CRV:38.6,39.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;;;;s10;s13;;;s18s19s23;s21;s24s26;s14s15s22;s13s26;s23s24;d13;;;;;s27;s11s20;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s36;/rC:5.7439,-3.9975,0;5.2464,-3.13,0;5.2464,-4.865,0;4.2412,-3.13,0;4.2412,-4.865,0;-2.2716,-.5215,0;-3.7742,-1.389,0;-1.769,-1.392,0;-3.2716,-2.2595,0;3.7335,-3.9975,0;-3.2717,-.5244,0;-2.2665,-2.2655,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.4004,-6.2296,0;-2.7665,-6.5956,0;-3.2717,1.2077,0;2.7335,-3.9975,0;.8675,-1.4975,0;-1.7665,-4.8635,0;-.2665,-3.9975,0;-2.2665,-5.7296,0;1.7335,-3.9975,0;.7335,-3.9975,0;.8675,-.4975,0;1.7335,-2.9975,0;-1.2665,-3.9975,0;.0015,-2.9975,0;.2232,2.2777,0;1.5118,2.2777,0;-.9004,-2.6315,0;-2.6325,-3.6315,0;.7335,-4.9975,0;-3.7717,.3416,0;.8675,1.5129,0;-1.7665,-3.1315,0;6.2439,-3.9975,0;5.4971,-2.6973,0;5.4971,-5.2976,0;3.9925,-2.6963,0;3.9925,-5.2987,0;-2.0223,-.0881,0;-4.2742,-1.3883,0;-1.269,-1.3905,0;-3.5229,-2.6918,0;-.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;-1.6504,-6.6626,0;-1.1504,-5.7965,0;-.9674,-6.4796,0;-2.3335,-6.8456,0;-3.1995,-6.3456,0;-3.0165,-7.0286,0;-2.8387,.9577,0;-3.7047,1.4577,0;-3.0217,1.6407,0;2.7335,-3.4975,0;2.7335,-4.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;-1.3335,-5.1135,0;-2.1995,-4.6135,0;-.2665,-3.4975,0;-.2665,-4.4975,0;-2.6995,-5.4796,0;1.7335,-4.4975,0;.7335,-3.4975,0;2.1665,-2.7475,0;.3005,-5.2475,0;
Duplicates	CHEMBL5192640
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192640.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192640.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192640.sdf