CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195344 (2538046)

Formula C₂₄H₂₈N₂O₆S

MW 472.56

InChIKey DSVWNZCKCPADQR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 5.3479

PSA 118.32

MR 124.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.44015

PM7_Total_Energy_ev -5645.95131

PM7_Electronic_Energy_ev -52837.2012

PM7_Dipole_Debye 7.5512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 433.86

PM7_COSMO_Volue_cubic_ang 564.8

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.723961333977767

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

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

Canonical_SMILES COc1ccc(cc1)c1oc(c(n1)CN(S(=O)(=O)c1ccc(cc1)C)[C@@H](C(=O)O)C(C)C)C

InChI 1/C24H28N2O6S/c1-15(2)22(24(27)28)26(33(29,30)20-12-6-16(3)7-13-20)14-21-17(4)32-23(25-21)18-8-10-19(31-5)11-9-18/h6-13,15,22H,14H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H28N2O6S/c1-15(2)22(24(27)28)26(33(29,30)20-12-6-16(3)7-13-20)14-21-17(4)32-23(25-21)18-8-10-19(31-5)11-9-18/h6-13,15,22H,14H2,1-5H3,(H,27,28)/t22-/m1/s1

AuxInfo 1/1/N:19,20,17,18,21,3,4,1,2,5,6,7,8,22,24,10,14,9,11,12,13,23,15,16,25,26,27,31,28,29,32,30,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(27,28)(29,30)/F:19,20,17,18,21,3,4,1,2,5,6,7,8,22,24,10,14,9,11,12,13,23,15,16,25,26,31,27,28,29,32,30,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s10;s14;;;;s13;s16;s19s20s23;s13d15;s22s23;d16;;;s14s15;s16;s11s21;s12s26d28d29;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;s23;s24;s31;/rC:2.4709,2.2382,0;3.0049,.5874,0;-4.5791,-.382,0;-4.7627,-2.1073,0;3.4274,2.5475,0;3.9613,.8967,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.2646,1.2597,0;-5.1656,-1.192,0;4.1774,1.8784,0;-3.1665,-1.4048,0;;-.3065,.9519,0;1.3131,.9519,0;-1.6863,-2.9361,0;-6.16,-1.0861,0;-1.2577,1.2606,0;.5474,-3.0391,0;1.056,-1.7195,0;5.3381,3.164,0;-.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;-1.7921,-3.9305,0;5.1289,2.1861,0;-2.1721,-1.5106,0;2.0993,2.5727,0;2.8996,.0986,0;-4.7825,.0747,0;-5.0577,-2.511,0;3.5305,3.0368,0;4.3314,.5606,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;-6.2129,-1.5833,0;-6.107,-.5889,0;-6.6572,-1.0332,0;-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;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;-2.2492,-4.1332,0;

Duplicates CHEMBL5195344

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195344.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195344.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195344.sdf

Formula	C₂₄H₂₈N₂O₆S
MW	472.56
InChIKey	DSVWNZCKCPADQR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	5.3479
PSA	118.32
MR	124.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.44015
PM7_Total_Energy_ev	-5645.95131
PM7_Electronic_Energy_ev	-52837.2012
PM7_Dipole_Debye	7.5512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	433.86
PM7_COSMO_Volue_cubic_ang	564.8
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.723961333977767
OPENEYE_Name	(2~{R})-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methyl-(p-tolylsulfonyl)amino]-3-methyl-butanoic acid
SMILES	c1cc(ccc1c2nc(c(o2)C)CN(C(C(=O)O)C(C)C)S(=O)(=O)c3ccc(cc3)C)OC
Canonical_SMILES	COc1ccc(cc1)c1oc(c(n1)CN(S(=O)(=O)c1ccc(cc1)C)[C@@H](C(=O)O)C(C)C)C
InChI	1/C24H28N2O6S/c1-15(2)22(24(27)28)26(33(29,30)20-12-6-16(3)7-13-20)14-21-17(4)32-23(25-21)18-8-10-19(31-5)11-9-18/h6-13,15,22H,14H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H28N2O6S/c1-15(2)22(24(27)28)26(33(29,30)20-12-6-16(3)7-13-20)14-21-17(4)32-23(25-21)18-8-10-19(31-5)11-9-18/h6-13,15,22H,14H2,1-5H3,(H,27,28)/t22-/m1/s1
AuxInfo	1/1/N:19,20,17,18,21,3,4,1,2,5,6,7,8,22,24,10,14,9,11,12,13,23,15,16,25,26,27,31,28,29,32,30,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(27,28)(29,30)/F:19,20,17,18,21,3,4,1,2,5,6,7,8,22,24,10,14,9,11,12,13,23,15,16,25,26,31,27,28,29,32,30,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s10;s14;;;;s13;s16;s19s20s23;s13d15;s22s23;d16;;;s14s15;s16;s11s21;s12s26d28d29;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;s23;s24;s31;/rC:2.4709,2.2382,0;3.0049,.5874,0;-4.5791,-.382,0;-4.7627,-2.1073,0;3.4274,2.5475,0;3.9613,.8967,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.2646,1.2597,0;-5.1656,-1.192,0;4.1774,1.8784,0;-3.1665,-1.4048,0;;-.3065,.9519,0;1.3131,.9519,0;-1.6863,-2.9361,0;-6.16,-1.0861,0;-1.2577,1.2606,0;.5474,-3.0391,0;1.056,-1.7195,0;5.3381,3.164,0;-.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;-1.7921,-3.9305,0;5.1289,2.1861,0;-2.1721,-1.5106,0;2.0993,2.5727,0;2.8996,.0986,0;-4.7825,.0747,0;-5.0577,-2.511,0;3.5305,3.0368,0;4.3314,.5606,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;-6.2129,-1.5833,0;-6.107,-.5889,0;-6.6572,-1.0332,0;-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;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;-2.2492,-4.1332,0;
Duplicates	CHEMBL5195344
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195344.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195344.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195344.sdf