CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185107_t0 (2526867)

Formula C₂₃H₂₅N₃O₈S

MW 503.53

InChIKey LVDYILWEVYAYDC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.76

logP 5.3623

PSA 167.98

MR 126.922

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.396

PM7_Total_Energy_ev -6256.2066

PM7_Electronic_Energy_ev -57954.94706

PM7_Dipole_Debye 5.68246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -1.886

PM7_COSMO_Area_square_ang 435.86

PM7_COSMO_Volue_cubic_ang 574.64

PM7_Electron_Affinity_ev 1.886

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.704

PM7_Electronigativity_ev 5.704

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 4.260819277108434

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

SMILES c1cc(ccc1c2nc(c(o2)C)CN(C(C(=O)O)C(C)C)S(=O)(=O)c3ccc(cc3)OC)[N+](=O)[O-]

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

InChI 1/C23H25N3O8S/c1-14(2)21(23(27)28)25(35(31,32)19-11-9-18(33-4)10-12-19)13-20-15(3)34-22(24-20)16-5-7-17(8-6-16)26(29)30/h5-12,14,21H,13H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H26N3O8S/c1-14(2)21(23(27)28)25(35(31,32)19-11-9-18(33-4)10-12-19)13-20-15(3)34-22(24-20)16-5-7-17(8-6-16)26(29)30/h5-12,14,21H,13H2,1-4H3,(H,27,28)(H,29,30)/t21-/m1/s1

AuxInfo 1/1/N:18,19,17,20,1,2,3,4,5,6,7,8,21,23,14,9,10,11,12,13,22,15,16,24,25,26,28,33,27,29,30,31,34,32,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)(31,32)/F:18,19,17,20,1,2,3,4,5,6,7,8,21,23,14,9,10,11,12,13,22,15,16,24,25,26,33,28,27,29,30,31,34,32,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)(31,32)/CRV:26.5,35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s14;;;;s13;s16;s18s19s22;s13d15;s21s22;s10;s26;d16;d26;;;s14s15;s16;s11s20;s12s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s33;/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;-6.7488,-1.8944,0;-.5889,-.8082,0;-.7722,-2.5306,0;.1419,-2.125,0;1.0014,0,0;-1.1777,-1.6165,0;5.1289,2.1861,0;5.3381,3.164,0;-2.4945,-2.3472,0;5.8711,1.516,0;-2.0663,-.5162,0;-2.2779,-2.505,0;.5007,1.5426,0;-1.7921,-3.9305,0;-6.16,-1.0861,0;-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;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;-2.2492,-4.1332,0;

Duplicates CHEMBL5185107_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185107_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185107_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185107_t0.sdf

Formula	C₂₃H₂₅N₃O₈S
MW	503.53
InChIKey	LVDYILWEVYAYDC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.76
logP	5.3623
PSA	167.98
MR	126.922
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.396
PM7_Total_Energy_ev	-6256.2066
PM7_Electronic_Energy_ev	-57954.94706
PM7_Dipole_Debye	5.68246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-1.886
PM7_COSMO_Area_square_ang	435.86
PM7_COSMO_Volue_cubic_ang	574.64
PM7_Electron_Affinity_ev	1.886
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.704
PM7_Electronigativity_ev	5.704
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	4.260819277108434
OPENEYE_Name	(2~{R})-2-[(4-methoxyphenyl)sulfonyl-[[5-methyl-2-(4-nitrophenyl)oxazol-4-yl]methyl]amino]-3-methyl-butanoic acid
SMILES	c1cc(ccc1c2nc(c(o2)C)CN(C(C(=O)O)C(C)C)S(=O)(=O)c3ccc(cc3)OC)[N+](=O)[O-]
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)O)C(C)C)Cc1nc(oc1C)c1ccc(cc1)[N](=O)O
InChI	1/C23H25N3O8S/c1-14(2)21(23(27)28)25(35(31,32)19-11-9-18(33-4)10-12-19)13-20-15(3)34-22(24-20)16-5-7-17(8-6-16)26(29)30/h5-12,14,21H,13H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H26N3O8S/c1-14(2)21(23(27)28)25(35(31,32)19-11-9-18(33-4)10-12-19)13-20-15(3)34-22(24-20)16-5-7-17(8-6-16)26(29)30/h5-12,14,21H,13H2,1-4H3,(H,27,28)(H,29,30)/t21-/m1/s1
AuxInfo	1/1/N:18,19,17,20,1,2,3,4,5,6,7,8,21,23,14,9,10,11,12,13,22,15,16,24,25,26,28,33,27,29,30,31,34,32,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)(31,32)/F:18,19,17,20,1,2,3,4,5,6,7,8,21,23,14,9,10,11,12,13,22,15,16,24,25,26,33,28,27,29,30,31,34,32,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)(31,32)/CRV:26.5,35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s14;;;;s13;s16;s18s19s22;s13d15;s21s22;s10;s26;d16;d26;;;s14s15;s16;s11s20;s12s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s33;/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;-6.7488,-1.8944,0;-.5889,-.8082,0;-.7722,-2.5306,0;.1419,-2.125,0;1.0014,0,0;-1.1777,-1.6165,0;5.1289,2.1861,0;5.3381,3.164,0;-2.4945,-2.3472,0;5.8711,1.516,0;-2.0663,-.5162,0;-2.2779,-2.505,0;.5007,1.5426,0;-1.7921,-3.9305,0;-6.16,-1.0861,0;-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;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;-2.2492,-4.1332,0;
Duplicates	CHEMBL5185107_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185107_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185107_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185107_t0.sdf