CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109351_p7 (10036)

Formula C₂₂H₂₉N₄O₅S₂

MW 493.62

InChIKey HIIKPWFGIGTCBP-XAXCOOPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.7692

PSA 135.66

MR 132.643

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.54895

PM7_Total_Energy_ev -5661.63065

PM7_Electronic_Energy_ev -55116.00303

PM7_Dipole_Debye 18.86736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.288

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 420.18

PM7_COSMO_Volue_cubic_ang 569.88

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 11.288

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -7.6375

PM7_Electronigativity_ev 7.6375

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 7.989509142583207

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

SMILES c1cc(nc2c1cc(cc2)NS(=O)(=O)C)C[NH+](C)CCCOc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES C[N@@H+](Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C)CCCOc1ccc(cc1)NS(=O)(=O)C

InChI 1/C22H28N4O5S2/c1-26(13-4-14-31-21-10-7-18(8-11-21)24-32(2,27)28)16-20-6-5-17-15-19(25-33(3,29)30)9-12-22(17)23-20/h5-12,15,24-25H,4,13-14,16H2,1-3H3/p+1/fC22H29N4O5S2/h26H/q+1

InChI_3D 1S/C22H28N4O5S2/c1-26(13-4-14-31-21-10-7-18(8-11-21)24-32(2,27)28)16-20-6-5-17-15-19(25-33(3,29)30)9-12-22(17)23-20/h5-12,15,24-25H,4,13-14,16H2,1-3H3/p+1

AuxInfo 1/1/N:16,17,18,20,1,8,4,5,3,6,7,2,21,22,9,19,10,12,13,15,14,11,23,24,25,26,27,28,29,30,31,32,33/E:(7,8)(10,11)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;;;s15;;s20;s20;s11d15;s12;s13;s16s19s21;;;;;s14s22;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;s22;s24;s25;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;6.9595,2.9829,0;6.0908,2.4875,0;7.8282,3.4783,0;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;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;6.7118,3.4172,0;7.2072,2.5486,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;13.2411,1.8192,0;-1.9476,-.6279,0;5.4698,1.5578,0;

Duplicates CHEMBL109351_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p7.sdf

Formula	C₂₂H₂₉N₄O₅S₂
MW	493.62
InChIKey	HIIKPWFGIGTCBP-XAXCOOPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.7692
PSA	135.66
MR	132.643
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.54895
PM7_Total_Energy_ev	-5661.63065
PM7_Electronic_Energy_ev	-55116.00303
PM7_Dipole_Debye	18.86736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.288
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	420.18
PM7_COSMO_Volue_cubic_ang	569.88
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	11.288
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-7.6375
PM7_Electronigativity_ev	7.6375
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	7.989509142583207
OPENEYE_Name	(~{R})-3-[4-(methanesulfonamido)phenoxy]propyl-[[6-(methanesulfonamido)-2-quinolyl]methyl]-methyl-ammonium
SMILES	c1cc(nc2c1cc(cc2)NS(=O)(=O)C)C[NH+](C)CCCOc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	C[N@@H+](Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C)CCCOc1ccc(cc1)NS(=O)(=O)C
InChI	1/C22H28N4O5S2/c1-26(13-4-14-31-21-10-7-18(8-11-21)24-32(2,27)28)16-20-6-5-17-15-19(25-33(3,29)30)9-12-22(17)23-20/h5-12,15,24-25H,4,13-14,16H2,1-3H3/p+1/fC22H29N4O5S2/h26H/q+1
InChI_3D	1S/C22H28N4O5S2/c1-26(13-4-14-31-21-10-7-18(8-11-21)24-32(2,27)28)16-20-6-5-17-15-19(25-33(3,29)30)9-12-22(17)23-20/h5-12,15,24-25H,4,13-14,16H2,1-3H3/p+1
AuxInfo	1/1/N:16,17,18,20,1,8,4,5,3,6,7,2,21,22,9,19,10,12,13,15,14,11,23,24,25,26,27,28,29,30,31,32,33/E:(7,8)(10,11)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;;;s15;;s20;s20;s11d15;s12;s13;s16s19s21;;;;;s14s22;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;s22;s24;s25;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;6.9595,2.9829,0;6.0908,2.4875,0;7.8282,3.4783,0;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;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;6.7118,3.4172,0;7.2072,2.5486,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;13.2411,1.8192,0;-1.9476,-.6279,0;5.4698,1.5578,0;
Duplicates	CHEMBL109351_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p7.sdf