CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193885 (2536442)

Formula C₂₃H₂₅ClN₂O₆S

MW 492.97

InChIKey ABMSPVUDEUETDI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

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 1.56

logP 5.6929

PSA 118.32

MR 124.691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.66038

PM7_Total_Energy_ev -5749.37872

PM7_Electronic_Energy_ev -53388.89016

PM7_Dipole_Debye 6.72714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 425.55

PM7_COSMO_Volue_cubic_ang 563.88

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 3.305078018500487

OPENEYE_Name (2~{R})-2-[[2-(4-chlorophenyl)-5-methyl-oxazol-4-yl]methyl-(4-methoxyphenyl)sulfonyl-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)Cl

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

InChI 1/C23H25ClN2O6S/c1-14(2)21(23(27)28)26(33(29,30)19-11-9-18(31-4)10-12-19)13-20-15(3)32-22(25-20)16-5-7-17(24)8-6-16/h5-12,14,21H,13H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H25ClN2O6S/c1-14(2)21(23(27)28)26(33(29,30)19-11-9-18(31-4)10-12-19)13-20-15(3)32-22(25-20)16-5-7-17(24)8-6-16/h5-12,14,21H,13H2,1-4H3,(H,27,28)/t21-/m1/s1

AuxInfo 1/1/N:18,19,17,20,1,2,7,8,3,4,5,6,21,23,14,9,12,10,11,13,22,15,16,33,24,25,26,30,27,28,31,29,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)/F:18,19,17,20,1,2,7,8,3,4,5,6,21,23,14,9,12,10,11,13,22,15,16,33,24,25,30,26,27,28,31,29,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s14;;;;s13;s16;s18s19s22;s13d15;s21s22;d16;;;s14s15;s16;s10s20;s11s25d27d28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s30;/rC:2.4709,2.2382,0;3.0049,.5874,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;-5.1656,-1.192,0;-3.1665,-1.4048,0;4.1774,1.8784,0;;-.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;-2.4945,-2.3472,0;-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;5.1289,2.1861,0;2.0993,2.5727,0;2.8996,.0986,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;3.5305,3.0368,0;4.3314,.5606,0;-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 CHEMBL5193885

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193885.sdf

Formula	C₂₃H₂₅ClN₂O₆S
MW	492.97
InChIKey	ABMSPVUDEUETDI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
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	1.56
logP	5.6929
PSA	118.32
MR	124.691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.66038
PM7_Total_Energy_ev	-5749.37872
PM7_Electronic_Energy_ev	-53388.89016
PM7_Dipole_Debye	6.72714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	425.55
PM7_COSMO_Volue_cubic_ang	563.88
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	3.305078018500487
OPENEYE_Name	(2~{R})-2-[[2-(4-chlorophenyl)-5-methyl-oxazol-4-yl]methyl-(4-methoxyphenyl)sulfonyl-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)Cl
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)O)C(C)C)Cc1nc(oc1C)c1ccc(cc1)Cl
InChI	1/C23H25ClN2O6S/c1-14(2)21(23(27)28)26(33(29,30)19-11-9-18(31-4)10-12-19)13-20-15(3)32-22(25-20)16-5-7-17(24)8-6-16/h5-12,14,21H,13H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H25ClN2O6S/c1-14(2)21(23(27)28)26(33(29,30)19-11-9-18(31-4)10-12-19)13-20-15(3)32-22(25-20)16-5-7-17(24)8-6-16/h5-12,14,21H,13H2,1-4H3,(H,27,28)/t21-/m1/s1
AuxInfo	1/1/N:18,19,17,20,1,2,7,8,3,4,5,6,21,23,14,9,12,10,11,13,22,15,16,33,24,25,26,30,27,28,31,29,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)/F:18,19,17,20,1,2,7,8,3,4,5,6,21,23,14,9,12,10,11,13,22,15,16,33,24,25,30,26,27,28,31,29,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s14;;;;s13;s16;s18s19s22;s13d15;s21s22;d16;;;s14s15;s16;s10s20;s11s25d27d28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s30;/rC:2.4709,2.2382,0;3.0049,.5874,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;-5.1656,-1.192,0;-3.1665,-1.4048,0;4.1774,1.8784,0;;-.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;-2.4945,-2.3472,0;-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;5.1289,2.1861,0;2.0993,2.5727,0;2.8996,.0986,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;3.5305,3.0368,0;4.3314,.5606,0;-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	CHEMBL5193885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193885.sdf