CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105088 (5285)

Formula C₂₂H₂₄N₂O₆S

MW 444.5

InChIKey DFSWOTWJGYLTOW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 4.2881

PSA 127.11

MR 115.616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.60441

PM7_Total_Energy_ev -5346.21059

PM7_Electronic_Energy_ev -46024.42025

PM7_Dipole_Debye 4.08045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 415.82

PM7_COSMO_Volue_cubic_ang 527.25

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.4290498572957544

OPENEYE_Name (2~{S})-2-(methanesulfonamido)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)NS(=O)(=O)C

Canonical_SMILES OC(=O)[C@@H](NS(=O)(=O)C)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C22H24N2O6S/c1-15-19(23-21(30-15)17-6-4-3-5-7-17)12-13-29-18-10-8-16(9-11-18)14-20(22(25)26)24-31(2,27)28/h3-11,20,24H,12-14H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H24N2O6S/c1-15-19(23-21(30-15)17-6-4-3-5-7-17)12-13-29-18-10-8-16(9-11-18)14-20(22(25)26)24-31(2,27)28/h3-11,20,24H,12-14H2,1-2H3,(H,25,26)/t20-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,20,21,19,14,11,10,12,13,22,15,16,23,24,25,29,26,27,30,28,31/E:(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/F:17,18,1,2,3,4,5,6,7,8,9,20,21,19,14,11,10,12,13,22,15,16,23,24,29,25,26,27,30,28,31/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:31.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;s14;;s11;s13;s20;s16s19;s13d15;s22;d16;;;s14s15;s16;s12s21;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s29;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;2.2646,1.2597,0;-4.7601,-2.1061,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-6.643,-.9,0;-1.2577,1.2606,0;-8.9209,-3.405,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-5.7289,-.4945,0;-9.1403,-2.0079,0;-7.5238,-3.1856,0;.5007,1.5426,0;-7.4512,-.3111,0;-1.7666,-2.4247,0;-8.3321,-2.5968,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.377,-.8393,0;-4.6522,-3.425,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-8.5168,-3.6994,0;-9.325,-3.1106,0;-9.2154,-3.8091,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-6.8018,-2.3916,0;-7.946,-1.3315,0;-7.3983,.1861,0;

Duplicates CHEMBL105088

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105088.sdf

Formula	C₂₂H₂₄N₂O₆S
MW	444.5
InChIKey	DFSWOTWJGYLTOW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	4.2881
PSA	127.11
MR	115.616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.60441
PM7_Total_Energy_ev	-5346.21059
PM7_Electronic_Energy_ev	-46024.42025
PM7_Dipole_Debye	4.08045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	415.82
PM7_COSMO_Volue_cubic_ang	527.25
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.4290498572957544
OPENEYE_Name	(2~{S})-2-(methanesulfonamido)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)NS(=O)(=O)C
Canonical_SMILES	OC(=O)[C@@H](NS(=O)(=O)C)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C22H24N2O6S/c1-15-19(23-21(30-15)17-6-4-3-5-7-17)12-13-29-18-10-8-16(9-11-18)14-20(22(25)26)24-31(2,27)28/h3-11,20,24H,12-14H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H24N2O6S/c1-15-19(23-21(30-15)17-6-4-3-5-7-17)12-13-29-18-10-8-16(9-11-18)14-20(22(25)26)24-31(2,27)28/h3-11,20,24H,12-14H2,1-2H3,(H,25,26)/t20-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,20,21,19,14,11,10,12,13,22,15,16,23,24,25,29,26,27,30,28,31/E:(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/F:17,18,1,2,3,4,5,6,7,8,9,20,21,19,14,11,10,12,13,22,15,16,23,24,29,25,26,27,30,28,31/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:31.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;s14;;s11;s13;s20;s16s19;s13d15;s22;d16;;;s14s15;s16;s12s21;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s29;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;2.2646,1.2597,0;-4.7601,-2.1061,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-6.643,-.9,0;-1.2577,1.2606,0;-8.9209,-3.405,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-5.7289,-.4945,0;-9.1403,-2.0079,0;-7.5238,-3.1856,0;.5007,1.5426,0;-7.4512,-.3111,0;-1.7666,-2.4247,0;-8.3321,-2.5968,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.377,-.8393,0;-4.6522,-3.425,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-8.5168,-3.6994,0;-9.325,-3.1106,0;-9.2154,-3.8091,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-6.8018,-2.3916,0;-7.946,-1.3315,0;-7.3983,.1861,0;
Duplicates	CHEMBL105088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105088.sdf