CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111686_s0_p7 (12757)

Formula C₂₂H₂₈N₃O₅S

MW 446.54

InChIKey ZBTLKBASCRAUID-VFFGEMHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.2233

PSA 110.57

MR 122.027

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.60444

PM7_Total_Energy_ev -5284.39021

PM7_Electronic_Energy_ev -46976.8332

PM7_Dipole_Debye 14.74803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.239

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 430.55

PM7_COSMO_Volue_cubic_ang 532.37

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 11.239

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -7.6145

PM7_Electronigativity_ev 7.6145

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 7.998428783280453

OPENEYE_Name (~{R})-[(2~{R})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-[(6-methoxy-2-quinolyl)methyl]-methyl-ammonium

SMILES c1cc(nc2c1cc(cc2)OC)C[NH+](C)CC(COc3ccc(cc3)NS(=O)(=O)C)O

Canonical_SMILES COc1ccc2c(c1)ccc(n2)C[N@H+](C[C@H](COc1ccc(cc1)NS(=O)(=O)C)O)C

InChI 1/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3/p+1/fC22H28N3O5S/h25H/q+1

InChI_3D 1S/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:16,17,18,1,8,3,4,6,7,5,2,9,19,20,21,10,12,15,22,13,14,11,23,24,25,28,26,27,29,30,31/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:31.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;d1;;s1s9;s2d10;s3d4;s6d7;s5d9;s8;;;;s15;;;s20s21;s11d15;s12;s16s19s20;;;s22;s14s17;s13s21;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s28;s25;/rC:2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;0,1.0089,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;;3.4848,1.0014,0;4.7268,2.8608,0;-1.732,-.0025,0;12.7961,-.4285,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;12.8068,1.5715,0;5.2222,1.9921,0;13.8014,.5662,0;11.8014,.5768,0;6.4641,3.8516,0;-.8653,-.5013,0;8.6969,3.9736,0;12.8014,.5715,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;-.4338,1.2576,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;.8712,-.9993,0;4.2924,2.6131,0;5.1611,3.1085,0;4.4791,3.2952,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;12.2961,-.4258,0;13.2961,-.4311,0;12.7934,-.9285,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;13.2411,1.8192,0;5.9642,3.8542,0;5.4698,1.5578,0;

Duplicates CHEMBL111686_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p7.sdf

Formula	C₂₂H₂₈N₃O₅S
MW	446.54
InChIKey	ZBTLKBASCRAUID-VFFGEMHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.2233
PSA	110.57
MR	122.027
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.60444
PM7_Total_Energy_ev	-5284.39021
PM7_Electronic_Energy_ev	-46976.8332
PM7_Dipole_Debye	14.74803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.239
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	430.55
PM7_COSMO_Volue_cubic_ang	532.37
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	11.239
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-7.6145
PM7_Electronigativity_ev	7.6145
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	7.998428783280453
OPENEYE_Name	(~{R})-[(2~{R})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-[(6-methoxy-2-quinolyl)methyl]-methyl-ammonium
SMILES	c1cc(nc2c1cc(cc2)OC)C[NH+](C)CC(COc3ccc(cc3)NS(=O)(=O)C)O
Canonical_SMILES	COc1ccc2c(c1)ccc(n2)C[N@H+](C[C@H](COc1ccc(cc1)NS(=O)(=O)C)O)C
InChI	1/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3/p+1/fC22H28N3O5S/h25H/q+1
InChI_3D	1S/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:16,17,18,1,8,3,4,6,7,5,2,9,19,20,21,10,12,15,22,13,14,11,23,24,25,28,26,27,29,30,31/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:31.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;d1;;s1s9;s2d10;s3d4;s6d7;s5d9;s8;;;;s15;;;s20s21;s11d15;s12;s16s19s20;;;s22;s14s17;s13s21;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s28;s25;/rC:2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;0,1.0089,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;;3.4848,1.0014,0;4.7268,2.8608,0;-1.732,-.0025,0;12.7961,-.4285,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;12.8068,1.5715,0;5.2222,1.9921,0;13.8014,.5662,0;11.8014,.5768,0;6.4641,3.8516,0;-.8653,-.5013,0;8.6969,3.9736,0;12.8014,.5715,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;-.4338,1.2576,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;.8712,-.9993,0;4.2924,2.6131,0;5.1611,3.1085,0;4.4791,3.2952,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;12.2961,-.4258,0;13.2961,-.4311,0;12.7934,-.9285,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;13.2411,1.8192,0;5.9642,3.8542,0;5.4698,1.5578,0;
Duplicates	CHEMBL111686_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p7.sdf