CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192738 (2535163)

Formula C₂₆H₃₂N₂O₈S

MW 532.61

InChIKey ZTQHQEZHWHOOTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 5.1451

PSA 125.78

MR 136.985

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.59831

PM7_Total_Energy_ev -6534.98169

PM7_Electronic_Energy_ev -64669.44194

PM7_Dipole_Debye 10.47623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 482.45

PM7_COSMO_Volue_cubic_ang 631.72

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.79841

OPENEYE_Name methyl (2~{R})-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-oxazol-4-yl]methyl-(4-methoxyphenyl)sulfonyl-amino]-3-methyl-butanoate

SMILES c1cc(c(cc1c2nc(c(o2)C)CN(C(C(=O)OC)C(C)C)S(=O)(=O)c3ccc(cc3)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)OC)C(C)C)Cc1nc(oc1C)c1ccc(c(c1)OC)OC

InChI 1/C26H32N2O8S/c1-16(2)24(26(29)35-7)28(37(30,31)20-11-9-19(32-4)10-12-20)15-21-17(3)36-25(27-21)18-8-13-22(33-5)23(14-18)34-6/h8-14,16,24H,15H2,1-7H3

InChI_3D 1S/C26H32N2O8S/c1-16(2)24(26(29)35-7)28(37(30,31)20-11-9-19(32-4)10-12-20)15-21-17(3)36-25(27-21)18-8-13-22(33-5)23(14-18)34-6/h8-14,16,24H,15H2,1-7H3/t24-/m1/s1

AuxInfo 1/0/N:18,19,17,20,21,22,23,1,3,4,5,6,2,7,24,26,14,8,9,12,13,10,11,25,15,16,27,28,29,30,31,33,34,35,36,32,37/E:(1,2)(9,10)(11,12)(30,31)/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s7d10;s5d6;;d13;s8;;s14;;;;;;;s13;s16;s18s19s25;s13d15;s24s25;d16;;;s14s15;s9s20;s10s21;s11s22;s16s23;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:2.4752,2.2373,0;3.4253,2.5492,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;3.0117,.5871,0;2.2646,1.2597,0;-5.1656,-1.192,0;4.1724,1.8766,0;3.9694,.8922,0;-3.1665,-1.4048,0;;-.3065,.9519,0;1.3131,.9519,0;-1.6863,-2.9361,0;-1.2577,1.2606,0;.5474,-3.0391,0;1.056,-1.7195,0;-6.7488,-1.8944,0;5.3274,3.1674,0;4.5048,-.755,0;-.9839,-4.5193,0;-.5889,-.8082,0;-.7722,-2.5306,0;.1419,-2.125,0;1.0014,0,0;-1.1777,-1.6165,0;-2.4945,-2.3472,0;-2.0663,-.5162,0;-2.2779,-2.505,0;.5007,1.5426,0;-6.16,-1.0861,0;5.1225,2.1886,0;4.7126,.2232,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;2.1036,2.5718,0;3.5285,3.0384,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;2.9063,.0984,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;.0904,-3.2419,0;1.0045,-2.8364,0;.7502,-3.4962,0;.8532,-1.2625,0;1.2587,-2.1766,0;1.513,-1.5167,0;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;4.8381,3.2698,0;5.8168,3.0649,0;5.4299,3.6567,0;4.0157,-.6511,0;4.9939,-.8589,0;4.4009,-1.2441,0;-1.2783,-4.9234,0;-.6895,-4.1152,0;-.5798,-4.8138,0;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;

Duplicates CHEMBL5192738

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192738.sdf

Formula	C₂₆H₃₂N₂O₈S
MW	532.61
InChIKey	ZTQHQEZHWHOOTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	5.1451
PSA	125.78
MR	136.985
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.59831
PM7_Total_Energy_ev	-6534.98169
PM7_Electronic_Energy_ev	-64669.44194
PM7_Dipole_Debye	10.47623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	482.45
PM7_COSMO_Volue_cubic_ang	631.72
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.79841
OPENEYE_Name	methyl (2~{R})-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-oxazol-4-yl]methyl-(4-methoxyphenyl)sulfonyl-amino]-3-methyl-butanoate
SMILES	c1cc(c(cc1c2nc(c(o2)C)CN(C(C(=O)OC)C(C)C)S(=O)(=O)c3ccc(cc3)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)OC)C(C)C)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
InChI	1/C26H32N2O8S/c1-16(2)24(26(29)35-7)28(37(30,31)20-11-9-19(32-4)10-12-20)15-21-17(3)36-25(27-21)18-8-13-22(33-5)23(14-18)34-6/h8-14,16,24H,15H2,1-7H3
InChI_3D	1S/C26H32N2O8S/c1-16(2)24(26(29)35-7)28(37(30,31)20-11-9-19(32-4)10-12-20)15-21-17(3)36-25(27-21)18-8-13-22(33-5)23(14-18)34-6/h8-14,16,24H,15H2,1-7H3/t24-/m1/s1
AuxInfo	1/0/N:18,19,17,20,21,22,23,1,3,4,5,6,2,7,24,26,14,8,9,12,13,10,11,25,15,16,27,28,29,30,31,33,34,35,36,32,37/E:(1,2)(9,10)(11,12)(30,31)/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s7d10;s5d6;;d13;s8;;s14;;;;;;;s13;s16;s18s19s25;s13d15;s24s25;d16;;;s14s15;s9s20;s10s21;s11s22;s16s23;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:2.4752,2.2373,0;3.4253,2.5492,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;3.0117,.5871,0;2.2646,1.2597,0;-5.1656,-1.192,0;4.1724,1.8766,0;3.9694,.8922,0;-3.1665,-1.4048,0;;-.3065,.9519,0;1.3131,.9519,0;-1.6863,-2.9361,0;-1.2577,1.2606,0;.5474,-3.0391,0;1.056,-1.7195,0;-6.7488,-1.8944,0;5.3274,3.1674,0;4.5048,-.755,0;-.9839,-4.5193,0;-.5889,-.8082,0;-.7722,-2.5306,0;.1419,-2.125,0;1.0014,0,0;-1.1777,-1.6165,0;-2.4945,-2.3472,0;-2.0663,-.5162,0;-2.2779,-2.505,0;.5007,1.5426,0;-6.16,-1.0861,0;5.1225,2.1886,0;4.7126,.2232,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;2.1036,2.5718,0;3.5285,3.0384,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;2.9063,.0984,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;.0904,-3.2419,0;1.0045,-2.8364,0;.7502,-3.4962,0;.8532,-1.2625,0;1.2587,-2.1766,0;1.513,-1.5167,0;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;4.8381,3.2698,0;5.8168,3.0649,0;5.4299,3.6567,0;4.0157,-.6511,0;4.9939,-.8589,0;4.4009,-1.2441,0;-1.2783,-4.9234,0;-.6895,-4.1152,0;-.5798,-4.8138,0;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;
Duplicates	CHEMBL5192738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192738.sdf