CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188243 (2530206)

Formula C₂₆H₃₂N₂O₇S

MW 516.61

InChIKey WNNRGVHKSYBLGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 70

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 4.49

logP 5.4449

PSA 116.55

MR 135.459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.17924

PM7_Total_Energy_ev -6240.13859

PM7_Electronic_Energy_ev -61751.26495

PM7_Dipole_Debye 8.79127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 466.9

PM7_COSMO_Volue_cubic_ang 620.44

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.7525769489658547

OPENEYE_Name methyl (2~{R})-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-oxazol-4-yl]methyl-(p-tolylsulfonyl)amino]-3-methyl-butanoate

SMILES c1cc(c(cc1c2nc(c(o2)C)CN(C(C(=O)OC)C(C)C)S(=O)(=O)c3ccc(cc3)C)OC)OC

Canonical_SMILES COC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)C)Cc1nc(oc1C)c1ccc(c(c1)OC)OC)C(C)C

InChI 1/C26H32N2O7S/c1-16(2)24(26(29)34-7)28(36(30,31)20-11-8-17(3)9-12-20)15-21-18(4)35-25(27-21)19-10-13-22(32-5)23(14-19)33-6/h8-14,16,24H,15H2,1-7H3

InChI_3D 1S/C26H32N2O7S/c1-16(2)24(26(29)34-7)28(36(30,31)20-11-8-17(3)9-12-20)15-21-18(4)35-25(27-21)19-10-13-22(32-5)23(14-19)33-6/h8-14,16,24H,15H2,1-7H3/t24-/m1/s1

AuxInfo 1/0/N:19,20,17,18,21,22,23,2,3,1,5,6,4,7,24,26,9,14,8,12,13,10,11,25,15,16,27,28,29,30,31,33,34,35,32,36/E:(1,2)(8,9)(11,12)(30,31)/CRV:36.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;d13;s8;;s9;s14;;;;;;s13;s16;s19s20s25;s13d15;s24s25;d16;;;s14s15;s10s21;s11s22;s16s23;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:2.4752,2.2373,0;-4.5791,-.382,0;-4.7627,-2.1073,0;3.4253,2.5492,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;3.0117,.5871,0;2.2646,1.2597,0;-5.1656,-1.192,0;4.1724,1.8766,0;3.9694,.8922,0;-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;5.3274,3.1674,0;4.5048,-.755,0;-.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;5.1225,2.1886,0;4.7126,.2232,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;2.1036,2.5718,0;-4.7825,.0747,0;-5.0577,-2.511,0;3.5285,3.0384,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;2.9063,.0984,0;-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;4.8381,3.2698,0;5.8168,3.0649,0;5.4299,3.6567,0;4.0157,-.6511,0;4.9939,-.8589,0;4.4009,-1.2441,0;-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 CHEMBL5188243

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188243.sdf

Formula	C₂₆H₃₂N₂O₇S
MW	516.61
InChIKey	WNNRGVHKSYBLGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	70
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	4.49
logP	5.4449
PSA	116.55
MR	135.459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.17924
PM7_Total_Energy_ev	-6240.13859
PM7_Electronic_Energy_ev	-61751.26495
PM7_Dipole_Debye	8.79127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	466.9
PM7_COSMO_Volue_cubic_ang	620.44
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.7525769489658547
OPENEYE_Name	methyl (2~{R})-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-oxazol-4-yl]methyl-(p-tolylsulfonyl)amino]-3-methyl-butanoate
SMILES	c1cc(c(cc1c2nc(c(o2)C)CN(C(C(=O)OC)C(C)C)S(=O)(=O)c3ccc(cc3)C)OC)OC
Canonical_SMILES	COC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)C)Cc1nc(oc1C)c1ccc(c(c1)OC)OC)C(C)C
InChI	1/C26H32N2O7S/c1-16(2)24(26(29)34-7)28(36(30,31)20-11-8-17(3)9-12-20)15-21-18(4)35-25(27-21)19-10-13-22(32-5)23(14-19)33-6/h8-14,16,24H,15H2,1-7H3
InChI_3D	1S/C26H32N2O7S/c1-16(2)24(26(29)34-7)28(36(30,31)20-11-8-17(3)9-12-20)15-21-18(4)35-25(27-21)19-10-13-22(32-5)23(14-19)33-6/h8-14,16,24H,15H2,1-7H3/t24-/m1/s1
AuxInfo	1/0/N:19,20,17,18,21,22,23,2,3,1,5,6,4,7,24,26,9,14,8,12,13,10,11,25,15,16,27,28,29,30,31,33,34,35,32,36/E:(1,2)(8,9)(11,12)(30,31)/CRV:36.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;d13;s8;;s9;s14;;;;;;s13;s16;s19s20s25;s13d15;s24s25;d16;;;s14s15;s10s21;s11s22;s16s23;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:2.4752,2.2373,0;-4.5791,-.382,0;-4.7627,-2.1073,0;3.4253,2.5492,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;3.0117,.5871,0;2.2646,1.2597,0;-5.1656,-1.192,0;4.1724,1.8766,0;3.9694,.8922,0;-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;5.3274,3.1674,0;4.5048,-.755,0;-.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;5.1225,2.1886,0;4.7126,.2232,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;2.1036,2.5718,0;-4.7825,.0747,0;-5.0577,-2.511,0;3.5285,3.0384,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;2.9063,.0984,0;-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;4.8381,3.2698,0;5.8168,3.0649,0;5.4299,3.6567,0;4.0157,-.6511,0;4.9939,-.8589,0;4.4009,-1.2441,0;-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	CHEMBL5188243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188243.sdf