CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194289 (2536891)

Formula C₂₅H₃₀N₂O₇S

MW 502.58

InChIKey WWKRYNMBGONJIU-LBOYIXSDNA-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 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.31

logP 5.3565

PSA 127.55

MR 131.139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.3246

PM7_Total_Energy_ev -6090.75849

PM7_Electronic_Energy_ev -59379.8794

PM7_Dipole_Debye 6.3827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 444.15

PM7_COSMO_Volue_cubic_ang 599.82

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 2.6752279605676255

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

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

Canonical_SMILES COc1cc(ccc1OC)c1oc(c(n1)CN(S(=O)(=O)c1ccc(cc1)C)[C@@H](C(=O)O)C(C)C)C

InChI 1/C25H30N2O7S/c1-15(2)23(25(28)29)27(35(30,31)19-10-7-16(3)8-11-19)14-20-17(4)34-24(26-20)18-9-12-21(32-5)22(13-18)33-6/h7-13,15,23H,14H2,1-6H3,(H,28,29)/f/h28H

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

AuxInfo 1/1/N:19,20,17,18,21,22,2,3,1,5,6,4,7,23,25,9,14,8,12,13,10,11,24,15,16,26,27,28,32,29,30,33,34,31,35/E:(1,2)(7,8)(10,11)(28,29)(30,31)/F:19,20,17,18,21,22,2,3,1,5,6,4,7,23,25,9,14,8,12,13,10,11,24,15,16,26,27,32,28,29,30,33,34,31,35/E:(1,2)(7,8)(10,11)(30,31)/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;d13;s8;;s9;s14;;;;;s13;s16;s19s20s24;s13d15;s23s24;d16;;;s14s15;s16;s10s21;s11s22;s12s27d29d30;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;s24;s25;s32;/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;-.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;5.1225,2.1886,0;4.7126,.2232,0;-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;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;-2.2492,-4.1332,0;

Duplicates CHEMBL5194289

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194289.sdf

Formula	C₂₅H₃₀N₂O₇S
MW	502.58
InChIKey	WWKRYNMBGONJIU-LBOYIXSDNA-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	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.31
logP	5.3565
PSA	127.55
MR	131.139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.3246
PM7_Total_Energy_ev	-6090.75849
PM7_Electronic_Energy_ev	-59379.8794
PM7_Dipole_Debye	6.3827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	444.15
PM7_COSMO_Volue_cubic_ang	599.82
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	2.6752279605676255
OPENEYE_Name	(2~{R})-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-oxazol-4-yl]methyl-(p-tolylsulfonyl)amino]-3-methyl-butanoic acid
SMILES	c1cc(c(cc1c2nc(c(o2)C)CN(C(C(=O)O)C(C)C)S(=O)(=O)c3ccc(cc3)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1oc(c(n1)CN(S(=O)(=O)c1ccc(cc1)C)[C@@H](C(=O)O)C(C)C)C
InChI	1/C25H30N2O7S/c1-15(2)23(25(28)29)27(35(30,31)19-10-7-16(3)8-11-19)14-20-17(4)34-24(26-20)18-9-12-21(32-5)22(13-18)33-6/h7-13,15,23H,14H2,1-6H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H30N2O7S/c1-15(2)23(25(28)29)27(35(30,31)19-10-7-16(3)8-11-19)14-20-17(4)34-24(26-20)18-9-12-21(32-5)22(13-18)33-6/h7-13,15,23H,14H2,1-6H3,(H,28,29)/t23-/m1/s1
AuxInfo	1/1/N:19,20,17,18,21,22,2,3,1,5,6,4,7,23,25,9,14,8,12,13,10,11,24,15,16,26,27,28,32,29,30,33,34,31,35/E:(1,2)(7,8)(10,11)(28,29)(30,31)/F:19,20,17,18,21,22,2,3,1,5,6,4,7,23,25,9,14,8,12,13,10,11,24,15,16,26,27,32,28,29,30,33,34,31,35/E:(1,2)(7,8)(10,11)(30,31)/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;d13;s8;;s9;s14;;;;;s13;s16;s19s20s24;s13d15;s23s24;d16;;;s14s15;s16;s10s21;s11s22;s12s27d29d30;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;s24;s25;s32;/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;-.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;5.1225,2.1886,0;4.7126,.2232,0;-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;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;-2.2492,-4.1332,0;
Duplicates	CHEMBL5194289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194289.sdf