CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193853_p7 (2536405)

Formula C₄₄H₅₀N₄O₈

MW 762.9

InChIKey FUWNRRAIDXLPKG-BVFRWSKSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 106

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 21

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.16

logP 5.4995

PSA 168.23

MR 218.524

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.81014

PM7_Total_Energy_ev -9172.58232

PM7_Electronic_Energy_ev -110161.15487

PM7_Dipole_Debye 21.7764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.646

PM7_LUMO_Energy_ev -5.47

PM7_COSMO_Area_square_ang 744.15

PM7_COSMO_Volue_cubic_ang 940.23

PM7_Electron_Affinity_ev 5.47

PM7_Ionization_Energy_ev 12.646

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -9.058

PM7_Electronigativity_ev 9.058

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 11.433579152731326

OPENEYE_Name [(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]-[4-[3-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-1-ium-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoyl]oxybutyl]ammonium

SMILES c1ccc(cc1)C(c2cccc(c2)OCc3cccc(c3)C(=O)OCCCC[NH2+]CC(c4ccc(c5c4ccc(=O)[nH]5)O)O)NC(=O)OC6C[NH+]7CCC6CC7

Canonical_SMILES O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1cccc(c1)C(=O)OCCCC[NH2+]C[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C44H48N4O8/c49-37-16-14-35(36-15-17-40(51)46-42(36)37)38(50)26-45-20-4-5-23-54-43(52)33-12-6-8-29(24-33)28-55-34-13-7-11-32(25-34)41(31-9-2-1-3-10-31)47-44(53)56-39-27-48-21-18-30(39)19-22-48/h1-3,6-17,24-25,30,38-39,41,45,49-50H,4-5,18-23,26-28H2,(H,46,51)(H,47,53)/p+2/fC44H50N4O8/h45-48H/q+2

InChI_3D 1S/C44H48N4O8/c49-37-16-14-35(36-15-17-40(51)46-42(36)37)38(50)26-45-20-4-5-23-54-43(52)33-12-6-8-29(24-33)28-55-34-13-7-11-32(25-34)41(31-9-2-1-3-10-31)47-44(53)56-39-27-48-21-18-30(39)19-22-48/h1-3,6-17,24-25,30,38-39,41,45,49-50H,4-5,18-23,26-28H2,(H,46,51)(H,47,53)/p+2/t38-,39-,41-/m0/s1

AuxInfo 1/1/N:1,2,3,38,39,4,5,9,7,8,10,6,12,11,25,13,26,30,31,40,32,33,42,14,15,41,34,37,19,35,18,20,17,23,21,16,24,44,36,27,43,22,28,29,48,45,47,46,52,53,49,50,51,55,54,56/E:(2,3)(9,10)(18,19)(21,22)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;s4;d5;;s5;d11;;;;s6d14;d7s8;d9s14;s10d15;s11d16;s16;d12s15;s13d22;s16;d25;s26;s17;;;;s30;s31;;s30s31;s34s35;s19;;s38;s38;;s39;s18s20;s21s41;s22s27;s32s33s34;s29s43;s40s41;d27;d28;d29;s24;s44;s23s37;s28s42;s29s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s47;s48;s52;s53;s46;s48;/rC:8.6258,-9.6195,0;7.6257,-9.6177,0;9.1292,-10.4836,0;-.8532,-11.5024,0;4.3656,-10.5019,0;-.85,-10.5024,0;7.1241,-10.4888,0;8.6275,-11.3547,0;.0171,-12.0054,0;5.23,-11.0047,0;;3.4949,-11.0042,0;0,1.0089,0;.8852,-10.5032,0;4.3618,-12.507,0;1.7371,0,0;.0148,-10.0002,0;7.6224,-11.3617,0;.8907,-11.5083,0;5.2326,-12.0048,0;.8707,-.4993,0;1.7414,1.0089,0;3.4886,-12.0093,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.0138,-9.0002,0;6.7509,-14.6102,0;7.3195,-17.4101,0;7.9614,-19.2656,0;5.9922,-17.8662,0;6.6439,-19.7482,0;5.8109,-17.4739,0;8.1971,-17.8896,0;7.1284,-16.9914,0;1.7566,-12.0086,0;.876,-5.4993,0;.8771,-6.4993,0;.875,-4.4993,0;.8728,-2.4993,0;.8782,-7.4993,0;6.749,-12.8781,0;.8718,-1.4993,0;2.6125,1.5125,0;5.5619,-18.8548,0;6.25,-13.7447,0;.8739,-3.4993,0;4.3535,1.4968,0;-.8528,-8.5011,0;7.7509,-14.6091,0;.8707,2.5185,0;-.1282,-1.5004,0;2.6224,-12.5089,0;.8793,-8.4993,0;6.2518,-15.4768,0;8.8753,-9.1863,0;7.3759,-9.1846,0;9.6292,-10.4823,0;-1.2867,-11.7516,0;4.3666,-10.0019,0;-1.2829,-10.2523,0;6.6241,-10.4878,0;8.8793,-11.7867,0;.0154,-12.5054,0;5.6632,-10.7549,0;-.4326,-.2506,0;3.0627,-10.7527,0;-.4338,1.2576,0;1.3175,-10.252,0;4.3631,-13.007,0;2.6011,-1.0053,0;3.9121,-.2597,0;7.0465,-16.9912,0;7.6591,-17.0431,0;8.4614,-19.2636,0;8.0497,-19.7578,0;5.4989,-17.7849,0;5.9504,-17.368,0;6.8957,-20.1802,0;6.2629,-20.0719,0;5.3109,-17.473,0;5.7241,-16.9815,0;8.6666,-17.7177,0;7.5114,-16.6699,0;1.5064,-12.4415,0;2.0067,-11.5757,0;1.376,-5.4988,0;.376,-5.4998,0;.3771,-6.4998,0;1.3771,-6.4988,0;1.375,-4.4988,0;.375,-4.4998,0;.3728,-2.4998,0;1.3728,-2.4988,0;.3782,-7.4998,0;1.3782,-7.4988,0;7.1823,-13.1277,0;1.3718,-1.4988,0;2.614,2.0125,0;5.75,-13.7452,0;1.3739,-3.4988,0;.4377,2.7685,0;-.3778,-1.9336,0;5.0924,-19.0268,0;.3739,-3.4998,0;

Duplicates CHEMBL5193853_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p7.sdf

Formula	C₄₄H₅₀N₄O₈
MW	762.9
InChIKey	FUWNRRAIDXLPKG-BVFRWSKSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	106
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	21
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.16
logP	5.4995
PSA	168.23
MR	218.524
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.81014
PM7_Total_Energy_ev	-9172.58232
PM7_Electronic_Energy_ev	-110161.15487
PM7_Dipole_Debye	21.7764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.646
PM7_LUMO_Energy_ev	-5.47
PM7_COSMO_Area_square_ang	744.15
PM7_COSMO_Volue_cubic_ang	940.23
PM7_Electron_Affinity_ev	5.47
PM7_Ionization_Energy_ev	12.646
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-9.058
PM7_Electronigativity_ev	9.058
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	11.433579152731326
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]-[4-[3-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-1-ium-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoyl]oxybutyl]ammonium
SMILES	c1ccc(cc1)C(c2cccc(c2)OCc3cccc(c3)C(=O)OCCCC[NH2+]CC(c4ccc(c5c4ccc(=O)[nH]5)O)O)NC(=O)OC6C[NH+]7CCC6CC7
Canonical_SMILES	O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1cccc(c1)C(=O)OCCCC[NH2+]C[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C44H48N4O8/c49-37-16-14-35(36-15-17-40(51)46-42(36)37)38(50)26-45-20-4-5-23-54-43(52)33-12-6-8-29(24-33)28-55-34-13-7-11-32(25-34)41(31-9-2-1-3-10-31)47-44(53)56-39-27-48-21-18-30(39)19-22-48/h1-3,6-17,24-25,30,38-39,41,45,49-50H,4-5,18-23,26-28H2,(H,46,51)(H,47,53)/p+2/fC44H50N4O8/h45-48H/q+2
InChI_3D	1S/C44H48N4O8/c49-37-16-14-35(36-15-17-40(51)46-42(36)37)38(50)26-45-20-4-5-23-54-43(52)33-12-6-8-29(24-33)28-55-34-13-7-11-32(25-34)41(31-9-2-1-3-10-31)47-44(53)56-39-27-48-21-18-30(39)19-22-48/h1-3,6-17,24-25,30,38-39,41,45,49-50H,4-5,18-23,26-28H2,(H,46,51)(H,47,53)/p+2/t38-,39-,41-/m0/s1
AuxInfo	1/1/N:1,2,3,38,39,4,5,9,7,8,10,6,12,11,25,13,26,30,31,40,32,33,42,14,15,41,34,37,19,35,18,20,17,23,21,16,24,44,36,27,43,22,28,29,48,45,47,46,52,53,49,50,51,55,54,56/E:(2,3)(9,10)(18,19)(21,22)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;s4;d5;;s5;d11;;;;s6d14;d7s8;d9s14;s10d15;s11d16;s16;d12s15;s13d22;s16;d25;s26;s17;;;;s30;s31;;s30s31;s34s35;s19;;s38;s38;;s39;s18s20;s21s41;s22s27;s32s33s34;s29s43;s40s41;d27;d28;d29;s24;s44;s23s37;s28s42;s29s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s47;s48;s52;s53;s46;s48;/rC:8.6258,-9.6195,0;7.6257,-9.6177,0;9.1292,-10.4836,0;-.8532,-11.5024,0;4.3656,-10.5019,0;-.85,-10.5024,0;7.1241,-10.4888,0;8.6275,-11.3547,0;.0171,-12.0054,0;5.23,-11.0047,0;;3.4949,-11.0042,0;0,1.0089,0;.8852,-10.5032,0;4.3618,-12.507,0;1.7371,0,0;.0148,-10.0002,0;7.6224,-11.3617,0;.8907,-11.5083,0;5.2326,-12.0048,0;.8707,-.4993,0;1.7414,1.0089,0;3.4886,-12.0093,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.0138,-9.0002,0;6.7509,-14.6102,0;7.3195,-17.4101,0;7.9614,-19.2656,0;5.9922,-17.8662,0;6.6439,-19.7482,0;5.8109,-17.4739,0;8.1971,-17.8896,0;7.1284,-16.9914,0;1.7566,-12.0086,0;.876,-5.4993,0;.8771,-6.4993,0;.875,-4.4993,0;.8728,-2.4993,0;.8782,-7.4993,0;6.749,-12.8781,0;.8718,-1.4993,0;2.6125,1.5125,0;5.5619,-18.8548,0;6.25,-13.7447,0;.8739,-3.4993,0;4.3535,1.4968,0;-.8528,-8.5011,0;7.7509,-14.6091,0;.8707,2.5185,0;-.1282,-1.5004,0;2.6224,-12.5089,0;.8793,-8.4993,0;6.2518,-15.4768,0;8.8753,-9.1863,0;7.3759,-9.1846,0;9.6292,-10.4823,0;-1.2867,-11.7516,0;4.3666,-10.0019,0;-1.2829,-10.2523,0;6.6241,-10.4878,0;8.8793,-11.7867,0;.0154,-12.5054,0;5.6632,-10.7549,0;-.4326,-.2506,0;3.0627,-10.7527,0;-.4338,1.2576,0;1.3175,-10.252,0;4.3631,-13.007,0;2.6011,-1.0053,0;3.9121,-.2597,0;7.0465,-16.9912,0;7.6591,-17.0431,0;8.4614,-19.2636,0;8.0497,-19.7578,0;5.4989,-17.7849,0;5.9504,-17.368,0;6.8957,-20.1802,0;6.2629,-20.0719,0;5.3109,-17.473,0;5.7241,-16.9815,0;8.6666,-17.7177,0;7.5114,-16.6699,0;1.5064,-12.4415,0;2.0067,-11.5757,0;1.376,-5.4988,0;.376,-5.4998,0;.3771,-6.4998,0;1.3771,-6.4988,0;1.375,-4.4988,0;.375,-4.4998,0;.3728,-2.4998,0;1.3728,-2.4988,0;.3782,-7.4998,0;1.3782,-7.4988,0;7.1823,-13.1277,0;1.3718,-1.4988,0;2.614,2.0125,0;5.75,-13.7452,0;1.3739,-3.4988,0;.4377,2.7685,0;-.3778,-1.9336,0;5.0924,-19.0268,0;.3739,-3.4998,0;
Duplicates	CHEMBL5193853_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p7.sdf