CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190387_p7 (2532603)

Formula C₄₂H₄₈N₄O₉

MW 752.86

InChIKey UUUBKRWEOPRKFC-WSYLJYTNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 103

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 21

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4

logP 5.0925

PSA 181.37

MR 210.79

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.23043

PM7_Total_Energy_ev -9194.53058

PM7_Electronic_Energy_ev -115603.23157

PM7_Dipole_Debye 15.90974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.249

PM7_LUMO_Energy_ev -5.737

PM7_COSMO_Area_square_ang 639.1

PM7_COSMO_Volue_cubic_ang 917.99

PM7_Electron_Affinity_ev 5.737

PM7_Ionization_Energy_ev 13.249

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -9.493

PM7_Electronigativity_ev 9.493

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 11.996412273695421

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

SMILES c1ccc(cc1)C(c2cccc(c2)OCc3ccc(o3)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)OCc1ccc(o1)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/C42H46N4O9/c47-34-14-12-32(33-13-16-38(49)44-40(33)34)35(48)24-43-19-4-5-22-52-41(50)36-15-11-31(54-36)26-53-30-10-6-9-29(23-30)39(28-7-2-1-3-8-28)45-42(51)55-37-25-46-20-17-27(37)18-21-46/h1-3,6-16,23,27,35,37,39,43,47-48H,4-5,17-22,24-26H2,(H,44,49)(H,45,51)/p+2/fC42H48N4O9/h43-46H/q+2

InChI_3D 1S/C42H46N4O9/c47-34-14-12-32(33-13-16-38(49)44-40(33)34)35(48)24-43-19-4-5-22-52-41(50)36-15-11-31(54-36)26-53-30-10-6-9-29(23-30)39(28-7-2-1-3-8-28)45-42(51)55-37-25-46-20-17-27(37)18-21-46/h1-3,6-16,23,27,35,37,39,43,47-48H,4-5,17-22,24-26H2,(H,44,49)(H,45,51)/p+2/t35-,37-,39-/m0/s1

AuxInfo 1/1/N:1,2,3,36,37,4,5,6,7,9,12,8,23,10,11,24,28,29,38,30,31,40,13,39,32,35,33,15,16,19,22,17,14,20,42,21,34,25,41,18,26,27,46,43,45,44,51,52,47,48,49,54,53,50,55/E:(2,3)(7,8)(17,18)(20,21)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;s11;;;d5s6;s7d13;s8d14;s14;d9s13;s10d18;d11;d12;s14;d23;s24;s21;;;;s28;s29;;s28s29;s32s33;s22;;s36;s36;;s37;s15s16;s17s39;s18s25;s30s31s32;s27s41;s38s39;d25;d26;d27;s21s22;s20;s42;s19s35;s26s40;s27s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s45;s46;s51;s52;s44;s46;/rC:.6122,-19.428,0;.7153,-18.4333,0;-.2984,-19.8414,0;.1658,-15.1005,0;-.1005,-17.846,0;-1.1142,-19.2541,0;-.422,-15.9095,0;;-.2457,-14.1833,0;0,1.0089,0;.8262,-10.5846,0;.5181,-11.5376,0;-1.8286,-14.8936,0;1.7371,0,0;-1.0194,-18.2534,0;-1.4171,-15.8107,0;.8707,-.4993,0;1.7414,1.0089,0;-1.245,-14.0753,0;.8707,1.5185,0;.0148,-10.0002,0;-.4834,-11.5415,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.0138,-9.0002,0;-4.1629,-17.0574,0;-7.006,-17.3395,0;-8.917,-17.7902,0;-7.3254,-15.9728,0;-9.2637,-16.4306,0;-6.9167,-15.8322,0;-7.572,-18.164,0;-6.5701,-17.1918,0;-1.0689,-12.3522,0;.876,-5.4993,0;.8771,-6.4993,0;.875,-4.4993,0;.8728,-2.4993,0;.8782,-7.4993,0;-2.4396,-17.2309,0;.8718,-1.4993,0;2.6125,1.5125,0;-8.2653,-15.4446,0;-3.2512,-16.6467,0;.8739,-3.4993,0;4.3535,1.4968,0;-.8528,-8.5011,0;-4.2631,-18.0523,0;-.7957,-10.5866,0;.8707,2.5185,0;-.1282,-1.5004,0;-1.6543,-13.1629,0;.8793,-8.4993,0;-4.9745,-16.4731,0;1.018,-19.7202,0;1.1715,-18.2287,0;-.3478,-20.3389,0;.6632,-15.152,0;-.0489,-17.3487,0;-1.5695,-19.4608,0;-.2173,-16.3657,0;-.4326,-.2506,0;.0483,-13.7789,0;-.4338,1.2576,0;1.3013,-10.4288,0;.8131,-11.9413,0;-2.3262,-14.8442,0;2.6011,-1.0053,0;3.9121,-.2597,0;-6.5616,-17.1103,0;-6.6753,-17.7145,0;-8.9657,-18.2878,0;-9.4156,-17.8282,0;-7.1945,-15.4902,0;-6.8254,-15.9816,0;-9.7189,-16.6373,0;-9.5471,-16.0187,0;-6.8651,-15.3349,0;-6.4181,-15.7957,0;-7.4484,-18.6485,0;-6.2891,-17.6054,0;-1.4742,-12.0595,0;-.6635,-12.6449,0;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;-2.7317,-17.6367,0;1.3718,-1.4988,0;2.614,2.0125,0;-3.201,-16.1492,0;1.3739,-3.4988,0;.4377,2.7685,0;-.3778,-1.9336,0;-8.3888,-14.9601,0;.3739,-3.4998,0;

Duplicates CHEMBL5190387_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p7.sdf

Formula	C₄₂H₄₈N₄O₉
MW	752.86
InChIKey	UUUBKRWEOPRKFC-WSYLJYTNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	103
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	21
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4
logP	5.0925
PSA	181.37
MR	210.79
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.23043
PM7_Total_Energy_ev	-9194.53058
PM7_Electronic_Energy_ev	-115603.23157
PM7_Dipole_Debye	15.90974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.249
PM7_LUMO_Energy_ev	-5.737
PM7_COSMO_Area_square_ang	639.1
PM7_COSMO_Volue_cubic_ang	917.99
PM7_Electron_Affinity_ev	5.737
PM7_Ionization_Energy_ev	13.249
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-9.493
PM7_Electronigativity_ev	9.493
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	11.996412273695421
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]-[4-[5-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-1-ium-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]furan-2-carbonyl]oxybutyl]ammonium
SMILES	c1ccc(cc1)C(c2cccc(c2)OCc3ccc(o3)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)OCc1ccc(o1)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/C42H46N4O9/c47-34-14-12-32(33-13-16-38(49)44-40(33)34)35(48)24-43-19-4-5-22-52-41(50)36-15-11-31(54-36)26-53-30-10-6-9-29(23-30)39(28-7-2-1-3-8-28)45-42(51)55-37-25-46-20-17-27(37)18-21-46/h1-3,6-16,23,27,35,37,39,43,47-48H,4-5,17-22,24-26H2,(H,44,49)(H,45,51)/p+2/fC42H48N4O9/h43-46H/q+2
InChI_3D	1S/C42H46N4O9/c47-34-14-12-32(33-13-16-38(49)44-40(33)34)35(48)24-43-19-4-5-22-52-41(50)36-15-11-31(54-36)26-53-30-10-6-9-29(23-30)39(28-7-2-1-3-8-28)45-42(51)55-37-25-46-20-17-27(37)18-21-46/h1-3,6-16,23,27,35,37,39,43,47-48H,4-5,17-22,24-26H2,(H,44,49)(H,45,51)/p+2/t35-,37-,39-/m0/s1
AuxInfo	1/1/N:1,2,3,36,37,4,5,6,7,9,12,8,23,10,11,24,28,29,38,30,31,40,13,39,32,35,33,15,16,19,22,17,14,20,42,21,34,25,41,18,26,27,46,43,45,44,51,52,47,48,49,54,53,50,55/E:(2,3)(7,8)(17,18)(20,21)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;s11;;;d5s6;s7d13;s8d14;s14;d9s13;s10d18;d11;d12;s14;d23;s24;s21;;;;s28;s29;;s28s29;s32s33;s22;;s36;s36;;s37;s15s16;s17s39;s18s25;s30s31s32;s27s41;s38s39;d25;d26;d27;s21s22;s20;s42;s19s35;s26s40;s27s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s45;s46;s51;s52;s44;s46;/rC:.6122,-19.428,0;.7153,-18.4333,0;-.2984,-19.8414,0;.1658,-15.1005,0;-.1005,-17.846,0;-1.1142,-19.2541,0;-.422,-15.9095,0;;-.2457,-14.1833,0;0,1.0089,0;.8262,-10.5846,0;.5181,-11.5376,0;-1.8286,-14.8936,0;1.7371,0,0;-1.0194,-18.2534,0;-1.4171,-15.8107,0;.8707,-.4993,0;1.7414,1.0089,0;-1.245,-14.0753,0;.8707,1.5185,0;.0148,-10.0002,0;-.4834,-11.5415,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.0138,-9.0002,0;-4.1629,-17.0574,0;-7.006,-17.3395,0;-8.917,-17.7902,0;-7.3254,-15.9728,0;-9.2637,-16.4306,0;-6.9167,-15.8322,0;-7.572,-18.164,0;-6.5701,-17.1918,0;-1.0689,-12.3522,0;.876,-5.4993,0;.8771,-6.4993,0;.875,-4.4993,0;.8728,-2.4993,0;.8782,-7.4993,0;-2.4396,-17.2309,0;.8718,-1.4993,0;2.6125,1.5125,0;-8.2653,-15.4446,0;-3.2512,-16.6467,0;.8739,-3.4993,0;4.3535,1.4968,0;-.8528,-8.5011,0;-4.2631,-18.0523,0;-.7957,-10.5866,0;.8707,2.5185,0;-.1282,-1.5004,0;-1.6543,-13.1629,0;.8793,-8.4993,0;-4.9745,-16.4731,0;1.018,-19.7202,0;1.1715,-18.2287,0;-.3478,-20.3389,0;.6632,-15.152,0;-.0489,-17.3487,0;-1.5695,-19.4608,0;-.2173,-16.3657,0;-.4326,-.2506,0;.0483,-13.7789,0;-.4338,1.2576,0;1.3013,-10.4288,0;.8131,-11.9413,0;-2.3262,-14.8442,0;2.6011,-1.0053,0;3.9121,-.2597,0;-6.5616,-17.1103,0;-6.6753,-17.7145,0;-8.9657,-18.2878,0;-9.4156,-17.8282,0;-7.1945,-15.4902,0;-6.8254,-15.9816,0;-9.7189,-16.6373,0;-9.5471,-16.0187,0;-6.8651,-15.3349,0;-6.4181,-15.7957,0;-7.4484,-18.6485,0;-6.2891,-17.6054,0;-1.4742,-12.0595,0;-.6635,-12.6449,0;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;-2.7317,-17.6367,0;1.3718,-1.4988,0;2.614,2.0125,0;-3.201,-16.1492,0;1.3739,-3.4988,0;.4377,2.7685,0;-.3778,-1.9336,0;-8.3888,-14.9601,0;.3739,-3.4998,0;
Duplicates	CHEMBL5190387_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p7.sdf