CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190387_p0 (2532602)

Formula C₄₂H₄₆N₄O₉

MW 750.85

InChIKey UUUBKRWEOPRKFC-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 21

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 13

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4

logP 6.2954

PSA 175.59

MR 208.569

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.07617

PM7_Total_Energy_ev -9181.02207

PM7_Electronic_Energy_ev -106569.30635

PM7_Dipole_Debye 6.5988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 732.67

PM7_COSMO_Volue_cubic_ang 904.38

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.023876935179358

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

SMILES c1ccc(cc1)C(c2cccc(c2)OCc3ccc(o3)C(=O)OCCCCNCC(c4ccc(c5c4ccc(=O)[nH]5)O)O)NC(=O)OC6CN7CCC6CC7

Canonical_SMILES O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1ccc(o1)C(=O)OCCCCNC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)O[C@H]1CN2CC[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)/f/h44-45H

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)/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:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:14.5377,-11.6903,0;13.7279,-11.1037,0;14.4404,-12.6856,0;10.5668,-9.9131,0;12.8113,-11.5165,0;13.5239,-13.0984,0;10.9735,-10.8267,0;;9.5668,-9.8109,0;0,1.0089,0;6.9861,-7.0833,0;7.6574,-7.8266,0;9.3904,-11.5369,0;1.7371,0,0;12.7047,-12.516,0;10.3904,-11.6391,0;.8707,-.4993,0;1.7414,1.0089,0;8.9735,-10.6223,0;.8707,1.5185,0;6.0743,-7.4937,0;7.16,-8.6959,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2078,-6.9947,0;10.0971,-14.6404,0;8.9199,-17.2436,0;8.3547,-19.1239,0;7.5766,-16.8368,0;7.0039,-18.7443,0;7.6592,-16.4126,0;9.3509,-18.146,0;9.01,-16.7922,0;7.5693,-9.6083,0;2.607,-4.4974,0;3.4736,-4.9965,0;1.7405,-3.9984,0;.8728,-2.4993,0;4.3401,-5.4956,0;11.1091,-13.2347,0;.8718,-1.4993,0;2.6125,1.5125,0;6.6492,-17.3867,0;10.1973,-13.6454,0;.8739,-3.4993,0;4.3535,1.4968,0;4.3423,-7.4956,0;10.9087,-15.2246,0;6.1769,-8.4889,0;.8707,2.5185,0;-.1282,-1.5004,0;7.9787,-10.5206,0;5.2067,-5.9947,0;9.1853,-15.051,0;14.9936,-11.485,0;13.7787,-10.6063,0;14.8466,-12.9772,0;10.8601,-9.5082,0;12.4064,-11.2232,0;13.4753,-13.5961,0;11.4709,-10.8775,0;-.4326,-.2506,0;9.3635,-9.3541,0;-.4338,1.2576,0;7.0887,-6.5939,0;8.1545,-7.773,0;9.0989,-11.9431,0;2.6011,-1.0053,0;3.9121,-.2597,0;8.9436,-16.7442,0;9.41,-17.1447,0;8.7613,-19.4149,0;8.1383,-19.5747,0;7.2242,-16.4822,0;7.8342,-16.4083,0;6.9553,-19.242,0;6.5055,-18.7838,0;7.2543,-16.1193,0;7.8769,-15.9625,0;9.8323,-18.2812,0;9.5086,-16.7557,0;7.1132,-9.8129,0;8.0255,-9.4036,0;2.8566,-4.0642,0;2.3575,-4.9307,0;3.224,-5.4298,0;3.7231,-4.5632,0;1.99,-3.5651,0;1.4909,-4.4317,0;.3728,-2.4998,0;1.3728,-2.4988,0;4.0906,-5.9289,0;4.5897,-5.0623,0;11.3145,-13.6906,0;1.3718,-1.4988,0;2.614,2.0125,0;9.7916,-13.3533,0;.4412,-3.7498,0;.4377,2.7685,0;-.3778,-1.9336,0;

Duplicates CHEMBL5190387_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p0.sdf

Formula	C₄₂H₄₆N₄O₉
MW	750.85
InChIKey	UUUBKRWEOPRKFC-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	21
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	13
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4
logP	6.2954
PSA	175.59
MR	208.569
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.07617
PM7_Total_Energy_ev	-9181.02207
PM7_Electronic_Energy_ev	-106569.30635
PM7_Dipole_Debye	6.5988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	732.67
PM7_COSMO_Volue_cubic_ang	904.38
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.023876935179358
OPENEYE_Name	4-[[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]furan-2-carboxylate
SMILES	c1ccc(cc1)C(c2cccc(c2)OCc3ccc(o3)C(=O)OCCCCNCC(c4ccc(c5c4ccc(=O)[nH]5)O)O)NC(=O)OC6CN7CCC6CC7
Canonical_SMILES	O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1ccc(o1)C(=O)OCCCCNC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)O[C@H]1CN2CC[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)/f/h44-45H
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)/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:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:14.5377,-11.6903,0;13.7279,-11.1037,0;14.4404,-12.6856,0;10.5668,-9.9131,0;12.8113,-11.5165,0;13.5239,-13.0984,0;10.9735,-10.8267,0;;9.5668,-9.8109,0;0,1.0089,0;6.9861,-7.0833,0;7.6574,-7.8266,0;9.3904,-11.5369,0;1.7371,0,0;12.7047,-12.516,0;10.3904,-11.6391,0;.8707,-.4993,0;1.7414,1.0089,0;8.9735,-10.6223,0;.8707,1.5185,0;6.0743,-7.4937,0;7.16,-8.6959,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2078,-6.9947,0;10.0971,-14.6404,0;8.9199,-17.2436,0;8.3547,-19.1239,0;7.5766,-16.8368,0;7.0039,-18.7443,0;7.6592,-16.4126,0;9.3509,-18.146,0;9.01,-16.7922,0;7.5693,-9.6083,0;2.607,-4.4974,0;3.4736,-4.9965,0;1.7405,-3.9984,0;.8728,-2.4993,0;4.3401,-5.4956,0;11.1091,-13.2347,0;.8718,-1.4993,0;2.6125,1.5125,0;6.6492,-17.3867,0;10.1973,-13.6454,0;.8739,-3.4993,0;4.3535,1.4968,0;4.3423,-7.4956,0;10.9087,-15.2246,0;6.1769,-8.4889,0;.8707,2.5185,0;-.1282,-1.5004,0;7.9787,-10.5206,0;5.2067,-5.9947,0;9.1853,-15.051,0;14.9936,-11.485,0;13.7787,-10.6063,0;14.8466,-12.9772,0;10.8601,-9.5082,0;12.4064,-11.2232,0;13.4753,-13.5961,0;11.4709,-10.8775,0;-.4326,-.2506,0;9.3635,-9.3541,0;-.4338,1.2576,0;7.0887,-6.5939,0;8.1545,-7.773,0;9.0989,-11.9431,0;2.6011,-1.0053,0;3.9121,-.2597,0;8.9436,-16.7442,0;9.41,-17.1447,0;8.7613,-19.4149,0;8.1383,-19.5747,0;7.2242,-16.4822,0;7.8342,-16.4083,0;6.9553,-19.242,0;6.5055,-18.7838,0;7.2543,-16.1193,0;7.8769,-15.9625,0;9.8323,-18.2812,0;9.5086,-16.7557,0;7.1132,-9.8129,0;8.0255,-9.4036,0;2.8566,-4.0642,0;2.3575,-4.9307,0;3.224,-5.4298,0;3.7231,-4.5632,0;1.99,-3.5651,0;1.4909,-4.4317,0;.3728,-2.4998,0;1.3728,-2.4988,0;4.0906,-5.9289,0;4.5897,-5.0623,0;11.3145,-13.6906,0;1.3718,-1.4988,0;2.614,2.0125,0;9.7916,-13.3533,0;.4412,-3.7498,0;.4377,2.7685,0;-.3778,-1.9336,0;
Duplicates	CHEMBL5190387_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190387_p0.sdf