CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190546 (2532785)

Formula C₂₇H₃₄N₂O₉S

MW 562.63

InChIKey LMBFDWGHGARRKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.13

logP 5.1537

PSA 135.01

MR 143.477

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.33571

PM7_Total_Energy_ev -6979.65152

PM7_Electronic_Energy_ev -70870.19429

PM7_Dipole_Debye 8.92068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 504.88

PM7_COSMO_Volue_cubic_ang 663.79

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 3.0742067825661117

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

SMILES c1cc(ccc1OC)S(=O)(=O)N(Cc2c(oc(n2)c3cc(c(c(c3)OC)OC)OC)C)C(C(=O)OC)C(C)C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)OC)C(C)C)Cc1nc(oc1C)c1cc(OC)c(c(c1)OC)OC

InChI 1/C27H34N2O9S/c1-16(2)24(27(30)37-8)29(39(31,32)20-11-9-19(33-4)10-12-20)15-21-17(3)38-26(28-21)18-13-22(34-5)25(36-7)23(14-18)35-6/h9-14,16,24H,15H2,1-8H3

InChI_3D 1S/C27H34N2O9S/c1-16(2)24(27(30)37-8)29(39(31,32)20-11-9-19(33-4)10-12-20)15-21-17(3)38-26(28-21)18-13-22(34-5)25(36-7)23(14-18)35-6/h9-14,16,24H,15H2,1-8H3/t24-/m1/s1

AuxInfo 1/0/N:18,19,17,20,21,22,23,24,1,2,3,4,5,6,25,27,14,7,8,12,13,9,10,26,11,15,16,28,29,30,31,32,34,35,36,37,38,33,39/E:(1,2)(5,6)(9,10)(11,12)(13,14)(22,23)(31,32)(34,35)/CRV:39.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d6;d9s10;s3d4;;d13;s7;;s14;;;;;;;;s13;s16;s18s19s26;s13d15;s25s26;d16;;;s14s15;s8s20;s9s21;s10s22;s11s23;s16s24;s12s29d31d32;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;/rC:-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;-5.1656,-1.192,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;-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;2.8895,4.1939,0;5.654,.5294,0;5.3381,3.164,0;-.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;3.6337,3.526,0;4.7016,.2244,0;5.1289,2.1861,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;2.0993,2.5727,0;2.8996,.0986,0;-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;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;5.5015,1.0055,0;5.8064,.0532,0;6.1301,.6818,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;-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 CHEMBL5190546

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190546.sdf

Formula	C₂₇H₃₄N₂O₉S
MW	562.63
InChIKey	LMBFDWGHGARRKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.13
logP	5.1537
PSA	135.01
MR	143.477
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.33571
PM7_Total_Energy_ev	-6979.65152
PM7_Electronic_Energy_ev	-70870.19429
PM7_Dipole_Debye	8.92068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	504.88
PM7_COSMO_Volue_cubic_ang	663.79
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	3.0742067825661117
OPENEYE_Name	methyl (2~{R})-2-[(4-methoxyphenyl)sulfonyl-[[5-methyl-2-(3,4,5-trimethoxyphenyl)oxazol-4-yl]methyl]amino]-3-methyl-butanoate
SMILES	c1cc(ccc1OC)S(=O)(=O)N(Cc2c(oc(n2)c3cc(c(c(c3)OC)OC)OC)C)C(C(=O)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)OC)C(C)C)Cc1nc(oc1C)c1cc(OC)c(c(c1)OC)OC
InChI	1/C27H34N2O9S/c1-16(2)24(27(30)37-8)29(39(31,32)20-11-9-19(33-4)10-12-20)15-21-17(3)38-26(28-21)18-13-22(34-5)25(36-7)23(14-18)35-6/h9-14,16,24H,15H2,1-8H3
InChI_3D	1S/C27H34N2O9S/c1-16(2)24(27(30)37-8)29(39(31,32)20-11-9-19(33-4)10-12-20)15-21-17(3)38-26(28-21)18-13-22(34-5)25(36-7)23(14-18)35-6/h9-14,16,24H,15H2,1-8H3/t24-/m1/s1
AuxInfo	1/0/N:18,19,17,20,21,22,23,24,1,2,3,4,5,6,25,27,14,7,8,12,13,9,10,26,11,15,16,28,29,30,31,32,34,35,36,37,38,33,39/E:(1,2)(5,6)(9,10)(11,12)(13,14)(22,23)(31,32)(34,35)/CRV:39.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d6;d9s10;s3d4;;d13;s7;;s14;;;;;;;;s13;s16;s18s19s26;s13d15;s25s26;d16;;;s14s15;s8s20;s9s21;s10s22;s11s23;s16s24;s12s29d31d32;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;/rC:-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;-5.1656,-1.192,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;-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;2.8895,4.1939,0;5.654,.5294,0;5.3381,3.164,0;-.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;3.6337,3.526,0;4.7016,.2244,0;5.1289,2.1861,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;2.0993,2.5727,0;2.8996,.0986,0;-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;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;5.5015,1.0055,0;5.8064,.0532,0;6.1301,.6818,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;-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	CHEMBL5190546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190546.sdf