CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186402 (2528254)

Formula C₂₅H₃₀N₂O₇S

MW 502.58

InChIKey LLIMGUQOPGOXFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.97

logP 5.1365

PSA 116.55

MR 130.493

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.42611

PM7_Total_Energy_ev -6090.34126

PM7_Electronic_Energy_ev -59296.73211

PM7_Dipole_Debye 7.63128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 445.85

PM7_COSMO_Volue_cubic_ang 597.21

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.681743347042458

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

SMILES c1cc(ccc1c2nc(c(o2)C)CN(C(C(=O)OC)C(C)C)S(=O)(=O)c3ccc(cc3)OC)OC

Canonical_SMILES COc1ccc(cc1)c1nc(c(o1)C)CN(S(=O)(=O)c1ccc(cc1)OC)[C@@H](C(=O)OC)C(C)C

InChI 1/C25H30N2O7S/c1-16(2)23(25(28)33-6)27(35(29,30)21-13-11-20(32-5)12-14-21)15-22-17(3)34-24(26-22)18-7-9-19(31-4)10-8-18/h7-14,16,23H,15H2,1-6H3

InChI_3D 1S/C25H30N2O7S/c1-16(2)23(25(28)33-6)27(35(29,30)21-13-11-20(32-5)12-14-21)15-22-17(3)34-24(26-22)18-7-9-19(31-4)10-8-18/h7-14,16,23H,15H2,1-6H3/t23-/m1/s1

AuxInfo 1/0/N:18,19,17,20,21,22,1,2,3,4,5,6,7,8,23,25,14,9,10,11,12,13,24,15,16,26,27,28,29,30,32,33,34,31,35/E:(1,2)(7,8)(9,10)(11,12)(13,14)(29,30)/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s14;;;;;;s13;s16;s18s19s24;s13d15;s23s24;d16;;;s14s15;s10s20;s11s21;s16s22;s12s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.2646,1.2597,0;4.1774,1.8784,0;-5.1656,-1.192,0;-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;5.3381,3.164,0;-6.7488,-1.8944,0;-.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;5.1289,2.1861,0;-6.16,-1.0861,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;-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;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;-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 CHEMBL5186402

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186402.sdf

Formula	C₂₅H₃₀N₂O₇S
MW	502.58
InChIKey	LLIMGUQOPGOXFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.97
logP	5.1365
PSA	116.55
MR	130.493
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.42611
PM7_Total_Energy_ev	-6090.34126
PM7_Electronic_Energy_ev	-59296.73211
PM7_Dipole_Debye	7.63128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	445.85
PM7_COSMO_Volue_cubic_ang	597.21
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.681743347042458
OPENEYE_Name	methyl (2~{R})-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methyl-(4-methoxyphenyl)sulfonyl-amino]-3-methyl-butanoate
SMILES	c1cc(ccc1c2nc(c(o2)C)CN(C(C(=O)OC)C(C)C)S(=O)(=O)c3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(c(o1)C)CN(S(=O)(=O)c1ccc(cc1)OC)[C@@H](C(=O)OC)C(C)C
InChI	1/C25H30N2O7S/c1-16(2)23(25(28)33-6)27(35(29,30)21-13-11-20(32-5)12-14-21)15-22-17(3)34-24(26-22)18-7-9-19(31-4)10-8-18/h7-14,16,23H,15H2,1-6H3
InChI_3D	1S/C25H30N2O7S/c1-16(2)23(25(28)33-6)27(35(29,30)21-13-11-20(32-5)12-14-21)15-22-17(3)34-24(26-22)18-7-9-19(31-4)10-8-18/h7-14,16,23H,15H2,1-6H3/t23-/m1/s1
AuxInfo	1/0/N:18,19,17,20,21,22,1,2,3,4,5,6,7,8,23,25,14,9,10,11,12,13,24,15,16,26,27,28,29,30,32,33,34,31,35/E:(1,2)(7,8)(9,10)(11,12)(13,14)(29,30)/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s14;;;;;;s13;s16;s18s19s24;s13d15;s23s24;d16;;;s14s15;s10s20;s11s21;s16s22;s12s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.2646,1.2597,0;4.1774,1.8784,0;-5.1656,-1.192,0;-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;5.3381,3.164,0;-6.7488,-1.8944,0;-.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;5.1289,2.1861,0;-6.16,-1.0861,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;-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;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;-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	CHEMBL5186402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186402.sdf