CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109559_s0_p7 (10279)

Formula C₂₂H₂₉N₄O₆S₂

MW 509.61

InChIKey KHMIHYSHLZKDBZ-JLNOCHPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.8

logP 2.74

PSA 155.89

MR 133.805

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.73015

PM7_Total_Energy_ev -5956.82645

PM7_Electronic_Energy_ev -58069.39245

PM7_Dipole_Debye 16.22078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.416

PM7_LUMO_Energy_ev -4.106

PM7_COSMO_Area_square_ang 429.1

PM7_COSMO_Volue_cubic_ang 583.48

PM7_Electron_Affinity_ev 4.106

PM7_Ionization_Energy_ev 11.416

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -7.761

PM7_Electronigativity_ev 7.761

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 8.239825034199727

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

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

Canonical_SMILES O[C@@H](C[N@H+](Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C)C)COc1ccc(cc1)NS(=O)(=O)C

InChI 1/C22H28N4O6S2/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19/h4-12,20,24-25,27H,13-15H2,1-3H3/p+1/fC22H29N4O6S2/h26H/q+1

InChI_3D 1S/C22H28N4O6S2/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19/h4-12,20,24-25,27H,13-15H2,1-3H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:16,17,18,1,8,4,5,3,6,7,2,9,19,20,21,10,12,13,15,22,14,11,23,24,25,26,31,27,28,29,30,32,33,34/E:(6,7)(9,10)(28,29)(30,31)/F:m/E:m/CRV:33.6,34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;;;s15;;;s20s21;s11d15;s12;s13;s16s19s20;;;;;s22;s14s21;s17s24d27d28;s18s25d29d30;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;s25;s31;s26;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;10.4286,1.9567,0;11.3041,3.4546,0;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;12.7961,-.4285,0;-1.5113,-2.8772,0;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;-1.5143,-.8772,0;5.2222,1.9921,0;13.8014,.5662,0;11.8014,.5768,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;6.4641,3.8516,0;8.6969,3.9736,0;12.8014,.5715,0;-1.5128,-1.8772,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;10.4267,1.4567,0;11.7388,3.7016,0;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;12.2961,-.4258,0;13.2961,-.4311,0;12.7934,-.9285,0;-2.0113,-2.878,0;-1.0113,-2.8765,0;-1.5106,-3.3772,0;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;-1.9476,-.6279,0;5.9642,3.8542,0;5.4698,1.5578,0;

Duplicates CHEMBL109559_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p7.sdf

Formula	C₂₂H₂₉N₄O₆S₂
MW	509.61
InChIKey	KHMIHYSHLZKDBZ-JLNOCHPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.8
logP	2.74
PSA	155.89
MR	133.805
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.73015
PM7_Total_Energy_ev	-5956.82645
PM7_Electronic_Energy_ev	-58069.39245
PM7_Dipole_Debye	16.22078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.416
PM7_LUMO_Energy_ev	-4.106
PM7_COSMO_Area_square_ang	429.1
PM7_COSMO_Volue_cubic_ang	583.48
PM7_Electron_Affinity_ev	4.106
PM7_Ionization_Energy_ev	11.416
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-7.761
PM7_Electronigativity_ev	7.761
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	8.239825034199727
OPENEYE_Name	(~{S})-[(2~{S})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-[[6-(methanesulfonamido)-2-quinolyl]methyl]-methyl-ammonium
SMILES	c1cc(nc2c1cc(cc2)NS(=O)(=O)C)C[NH+](C)CC(COc3ccc(cc3)NS(=O)(=O)C)O
Canonical_SMILES	O[C@@H](C[N@H+](Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C)C)COc1ccc(cc1)NS(=O)(=O)C
InChI	1/C22H28N4O6S2/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19/h4-12,20,24-25,27H,13-15H2,1-3H3/p+1/fC22H29N4O6S2/h26H/q+1
InChI_3D	1S/C22H28N4O6S2/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19/h4-12,20,24-25,27H,13-15H2,1-3H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:16,17,18,1,8,4,5,3,6,7,2,9,19,20,21,10,12,13,15,22,14,11,23,24,25,26,31,27,28,29,30,32,33,34/E:(6,7)(9,10)(28,29)(30,31)/F:m/E:m/CRV:33.6,34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;;;s15;;;s20s21;s11d15;s12;s13;s16s19s20;;;;;s22;s14s21;s17s24d27d28;s18s25d29d30;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;s25;s31;s26;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;10.4286,1.9567,0;11.3041,3.4546,0;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;12.7961,-.4285,0;-1.5113,-2.8772,0;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;-1.5143,-.8772,0;5.2222,1.9921,0;13.8014,.5662,0;11.8014,.5768,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;6.4641,3.8516,0;8.6969,3.9736,0;12.8014,.5715,0;-1.5128,-1.8772,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;10.4267,1.4567,0;11.7388,3.7016,0;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;12.2961,-.4258,0;13.2961,-.4311,0;12.7934,-.9285,0;-2.0113,-2.878,0;-1.0113,-2.8765,0;-1.5106,-3.3772,0;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;-1.9476,-.6279,0;5.9642,3.8542,0;5.4698,1.5578,0;
Duplicates	CHEMBL109559_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p7.sdf