CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193853_p0 (2536404)

Formula C₄₄H₄₈N₄O₈

MW 760.89

InChIKey FUWNRRAIDXLPKG-ZZNLRWNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 110

Rotat_Bonds 21

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.16

logP 6.7024

PSA 162.45

MR 216.303

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.64502

PM7_Total_Energy_ev -9159.31743

PM7_Electronic_Energy_ev -115927.73135

PM7_Dipole_Debye 5.80153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 660.11

PM7_COSMO_Volue_cubic_ang 931.22

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 3.134487799523272

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

SMILES c1ccc(cc1)C(c2cccc(c2)OCc3cccc(c3)C(=O)OCCCCNCC(c4ccc(c5c4ccc(=O)[nH]5)O)O)NC(=O)OC6CN7CCC6CC7

Canonical_SMILES O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1cccc(c1)C(=O)OCCCCNC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)O[C@H]1CN2CC[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)/f/h46-47H

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)/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:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.0501,.1539,0;9.5485,-.7113,0;11.0501,.1579,0;6.9413,-8.9966,0;8.6842,-3.9767,0;6.0769,-8.4938,0;10.052,-1.5812,0;11.5537,-.7121,0;7.812,-8.4944,0;9.5519,-3.4795,0;;8.6838,-4.9819,0;0,1.0089,0;6.9451,-6.9915,0;10.4188,-4.9825,0;1.7371,0,0;6.0743,-7.4937,0;11.0572,-1.5861,0;7.8183,-7.4892,0;10.4192,-3.9773,0;.8707,-.4993,0;1.7414,1.0089,0;9.5511,-5.4899,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2078,-6.9947,0;13.4347,-3.9651,0;16.1438,-4.8726,0;18.0717,-5.2445,0;15.8752,-6.2502,0;17.8309,-6.6267,0;15.4448,-6.211,0;16.9979,-4.3524,0;15.6856,-4.8287,0;8.6845,-6.9896,0;2.607,-4.4974,0;3.4736,-4.9965,0;1.7405,-3.9984,0;.8728,-2.4993,0;4.3401,-5.4956,0;11.9338,-3.1007,0;.8718,-1.4993,0;2.6125,1.5125,0;16.5162,-7.1172,0;12.4347,-3.9662,0;.8739,-3.4993,0;4.3535,1.4968,0;4.3423,-7.4956,0;13.9338,-3.0986,0;.8707,2.5185,0;-.1282,-1.5004,0;9.5507,-6.4899,0;5.2067,-5.9947,0;13.9356,-4.8306,0;9.7997,.5866,0;9.0485,-.7111,0;11.299,.5915,0;6.9403,-9.4966,0;8.2516,-3.7259,0;5.6437,-8.7436,0;9.8012,-2.0138,0;12.0537,-.7101,0;8.2442,-8.7458,0;9.5521,-2.9795,0;-.4326,-.2506,0;8.25,-5.2304,0;-.4338,1.2576,0;6.9438,-6.4915,0;10.8525,-5.2314,0;2.6011,-1.0053,0;3.9121,-.2597,0;15.6445,-4.8996,0;15.9958,-4.3951,0;18.32,-4.8105,0;18.5421,-5.4141,0;15.5581,-6.6368,0;15.4228,-6.0373,0;18.3309,-6.6247,0;17.9206,-7.1186,0;15.194,-6.6436,0;14.975,-6.04,0;17.0837,-3.8598,0;15.5988,-4.3364,0;8.9343,-7.4227,0;8.4347,-6.5565,0;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;12.3665,-2.8502,0;1.3718,-1.4988,0;2.614,2.0125,0;12.1852,-4.3995,0;.4412,-3.7498,0;.4377,2.7685,0;-.3778,-1.9336,0;

Duplicates CHEMBL5193853_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p0.sdf

Formula	C₄₄H₄₈N₄O₈
MW	760.89
InChIKey	FUWNRRAIDXLPKG-ZZNLRWNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	110
Rotat_Bonds	21
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.16
logP	6.7024
PSA	162.45
MR	216.303
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.64502
PM7_Total_Energy_ev	-9159.31743
PM7_Electronic_Energy_ev	-115927.73135
PM7_Dipole_Debye	5.80153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	660.11
PM7_COSMO_Volue_cubic_ang	931.22
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	3.134487799523272
OPENEYE_Name	4-[[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]amino]butyl 3-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoate
SMILES	c1ccc(cc1)C(c2cccc(c2)OCc3cccc(c3)C(=O)OCCCCNCC(c4ccc(c5c4ccc(=O)[nH]5)O)O)NC(=O)OC6CN7CCC6CC7
Canonical_SMILES	O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1cccc(c1)C(=O)OCCCCNC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)O[C@H]1CN2CC[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)/f/h46-47H
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)/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:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.0501,.1539,0;9.5485,-.7113,0;11.0501,.1579,0;6.9413,-8.9966,0;8.6842,-3.9767,0;6.0769,-8.4938,0;10.052,-1.5812,0;11.5537,-.7121,0;7.812,-8.4944,0;9.5519,-3.4795,0;;8.6838,-4.9819,0;0,1.0089,0;6.9451,-6.9915,0;10.4188,-4.9825,0;1.7371,0,0;6.0743,-7.4937,0;11.0572,-1.5861,0;7.8183,-7.4892,0;10.4192,-3.9773,0;.8707,-.4993,0;1.7414,1.0089,0;9.5511,-5.4899,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2078,-6.9947,0;13.4347,-3.9651,0;16.1438,-4.8726,0;18.0717,-5.2445,0;15.8752,-6.2502,0;17.8309,-6.6267,0;15.4448,-6.211,0;16.9979,-4.3524,0;15.6856,-4.8287,0;8.6845,-6.9896,0;2.607,-4.4974,0;3.4736,-4.9965,0;1.7405,-3.9984,0;.8728,-2.4993,0;4.3401,-5.4956,0;11.9338,-3.1007,0;.8718,-1.4993,0;2.6125,1.5125,0;16.5162,-7.1172,0;12.4347,-3.9662,0;.8739,-3.4993,0;4.3535,1.4968,0;4.3423,-7.4956,0;13.9338,-3.0986,0;.8707,2.5185,0;-.1282,-1.5004,0;9.5507,-6.4899,0;5.2067,-5.9947,0;13.9356,-4.8306,0;9.7997,.5866,0;9.0485,-.7111,0;11.299,.5915,0;6.9403,-9.4966,0;8.2516,-3.7259,0;5.6437,-8.7436,0;9.8012,-2.0138,0;12.0537,-.7101,0;8.2442,-8.7458,0;9.5521,-2.9795,0;-.4326,-.2506,0;8.25,-5.2304,0;-.4338,1.2576,0;6.9438,-6.4915,0;10.8525,-5.2314,0;2.6011,-1.0053,0;3.9121,-.2597,0;15.6445,-4.8996,0;15.9958,-4.3951,0;18.32,-4.8105,0;18.5421,-5.4141,0;15.5581,-6.6368,0;15.4228,-6.0373,0;18.3309,-6.6247,0;17.9206,-7.1186,0;15.194,-6.6436,0;14.975,-6.04,0;17.0837,-3.8598,0;15.5988,-4.3364,0;8.9343,-7.4227,0;8.4347,-6.5565,0;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;12.3665,-2.8502,0;1.3718,-1.4988,0;2.614,2.0125,0;12.1852,-4.3995,0;.4412,-3.7498,0;.4377,2.7685,0;-.3778,-1.9336,0;
Duplicates	CHEMBL5193853_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193853_p0.sdf