CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110966_p7 (11877)

Formula C₂₆H₃₅N₄O₅S₂

MW 547.71

InChIKey MNNGMFLTXJFVMW-RIOZQKPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 3.48

logP 5.082

PSA 135.66

MR 149.757

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.92821

PM7_Total_Energy_ev -6234.40125

PM7_Electronic_Energy_ev -65273.65371

PM7_Dipole_Debye 16.50884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.213

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 469.06

PM7_COSMO_Volue_cubic_ang 644.21

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 11.213

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -7.542

PM7_Electronigativity_ev 7.542

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 7.747448106782893

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

SMILES c1cc(nc2c1cc(cc2)NS(=O)(=O)C)C[NH+](C3CCCC3)CCCOc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)OCCC[N@@H+](C1CCCC1)Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C

InChI 1/C26H34N4O5S2/c1-36(31,32)28-21-10-13-25(14-11-21)35-17-5-16-30(24-6-3-4-7-24)19-23-9-8-20-18-22(29-37(2,33)34)12-15-26(20)27-23/h8-15,18,24,28-29H,3-7,16-17,19H2,1-2H3/p+1/fC26H35N4O5S2/h30H/q+1

InChI_3D 1S/C26H34N4O5S2/c1-36(31,32)28-21-10-13-25(14-11-21)35-17-5-16-30(24-6-3-4-7-24)19-23-9-8-20-18-22(29-37(2,33)34)12-15-26(20)27-23/h8-15,18,24,28-29H,3-7,16-17,19H2,1-2H3/p+1

AuxInfo 1/1/N:21,22,16,17,24,18,19,1,8,4,5,3,6,7,2,25,26,9,23,10,12,13,15,20,14,11,27,28,29,30,31,32,33,34,35,36,37/E:(3,4)(6,7)(10,11)(13,14)(31,32)(33,34)/F:m/E:m/CRV:36.6,37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;s16;s16;s17;s18s19;;;s15;;s24;s24;s11d15;s12;s13;s20s23s25;;;;;s14s26;s21s28d31d32;s22s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;6.6217,6.8253,0;5.1238,7.7008,0;6.1145,5.9575,0;4.6166,6.833,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;6.1238,7.6926,0;;5.1093,5.9569,0;3.4848,1.0014,0;7.7067,.4637,0;7.3936,-.4878,0;6.9,1.0571,0;6.3892,-.4822,0;6.0891,.472,0;9.0068,9.1928,0;-1.5113,-2.8772,0;4.3535,1.4968,0;5.5955,3.3562,0;6.0908,2.4875,0;5.1001,4.2249,0;2.6125,1.5125,0;7.0069,9.2034,0;-1.5143,-.8772,0;5.2222,1.9921,0;8.0122,10.1981,0;8.0015,8.1981,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;4.6047,5.0936,0;8.0069,9.1981,0;-1.5128,-1.8772,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;7.1217,6.8234,0;4.8767,8.1355,0;6.3634,5.5239,0;4.1166,6.8371,0;3.9121,-.2597,0;.8712,-.9993,0;8.1625,.2583,0;7.9589,.8954,0;7.3389,-.9848,0;7.8823,-.5939,0;7.2365,1.427,0;6.567,1.4301,0;5.8993,-.5822,0;6.4381,-.9798,0;5.6308,.272,0;9.0042,8.6928,0;9.0095,9.6928,0;9.5068,9.1901,0;-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;5.1611,3.1085,0;6.0298,3.6039,0;6.3385,2.0532,0;6.5252,2.7352,0;4.6658,3.9772,0;5.5344,4.4726,0;6.7592,9.6378,0;-1.9476,-.6279,0;4.9745,2.4265,0;

Duplicates CHEMBL110966_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p7.sdf

Formula	C₂₆H₃₅N₄O₅S₂
MW	547.71
InChIKey	MNNGMFLTXJFVMW-RIOZQKPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	3.48
logP	5.082
PSA	135.66
MR	149.757
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.92821
PM7_Total_Energy_ev	-6234.40125
PM7_Electronic_Energy_ev	-65273.65371
PM7_Dipole_Debye	16.50884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.213
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	469.06
PM7_COSMO_Volue_cubic_ang	644.21
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	11.213
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-7.542
PM7_Electronigativity_ev	7.542
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	7.747448106782893
OPENEYE_Name	(~{R})-cyclopentyl-[3-[4-(methanesulfonamido)phenoxy]propyl]-[[6-(methanesulfonamido)-2-quinolyl]methyl]ammonium
SMILES	c1cc(nc2c1cc(cc2)NS(=O)(=O)C)C[NH+](C3CCCC3)CCCOc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)OCCC[N@@H+](C1CCCC1)Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C
InChI	1/C26H34N4O5S2/c1-36(31,32)28-21-10-13-25(14-11-21)35-17-5-16-30(24-6-3-4-7-24)19-23-9-8-20-18-22(29-37(2,33)34)12-15-26(20)27-23/h8-15,18,24,28-29H,3-7,16-17,19H2,1-2H3/p+1/fC26H35N4O5S2/h30H/q+1
InChI_3D	1S/C26H34N4O5S2/c1-36(31,32)28-21-10-13-25(14-11-21)35-17-5-16-30(24-6-3-4-7-24)19-23-9-8-20-18-22(29-37(2,33)34)12-15-26(20)27-23/h8-15,18,24,28-29H,3-7,16-17,19H2,1-2H3/p+1
AuxInfo	1/1/N:21,22,16,17,24,18,19,1,8,4,5,3,6,7,2,25,26,9,23,10,12,13,15,20,14,11,27,28,29,30,31,32,33,34,35,36,37/E:(3,4)(6,7)(10,11)(13,14)(31,32)(33,34)/F:m/E:m/CRV:36.6,37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;s16;s16;s17;s18s19;;;s15;;s24;s24;s11d15;s12;s13;s20s23s25;;;;;s14s26;s21s28d31d32;s22s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;6.6217,6.8253,0;5.1238,7.7008,0;6.1145,5.9575,0;4.6166,6.833,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;6.1238,7.6926,0;;5.1093,5.9569,0;3.4848,1.0014,0;7.7067,.4637,0;7.3936,-.4878,0;6.9,1.0571,0;6.3892,-.4822,0;6.0891,.472,0;9.0068,9.1928,0;-1.5113,-2.8772,0;4.3535,1.4968,0;5.5955,3.3562,0;6.0908,2.4875,0;5.1001,4.2249,0;2.6125,1.5125,0;7.0069,9.2034,0;-1.5143,-.8772,0;5.2222,1.9921,0;8.0122,10.1981,0;8.0015,8.1981,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;4.6047,5.0936,0;8.0069,9.1981,0;-1.5128,-1.8772,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;7.1217,6.8234,0;4.8767,8.1355,0;6.3634,5.5239,0;4.1166,6.8371,0;3.9121,-.2597,0;.8712,-.9993,0;8.1625,.2583,0;7.9589,.8954,0;7.3389,-.9848,0;7.8823,-.5939,0;7.2365,1.427,0;6.567,1.4301,0;5.8993,-.5822,0;6.4381,-.9798,0;5.6308,.272,0;9.0042,8.6928,0;9.0095,9.6928,0;9.5068,9.1901,0;-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;5.1611,3.1085,0;6.0298,3.6039,0;6.3385,2.0532,0;6.5252,2.7352,0;4.6658,3.9772,0;5.5344,4.4726,0;6.7592,9.6378,0;-1.9476,-.6279,0;4.9745,2.4265,0;
Duplicates	CHEMBL110966_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p7.sdf