CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193776_p0 (2536319)

Formula C₂₉H₂₉FN₂O₅

MW 504.56

InChIKey RGLMNOQSTPQDEF-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 5.3415

PSA 88.1

MR 139.306

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.29231

PM7_Total_Energy_ev -6267.75192

PM7_Electronic_Energy_ev -55899.77434

PM7_Dipole_Debye 1.7021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 506.08

PM7_COSMO_Volue_cubic_ang 592.5

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.33137347080338

OPENEYE_Name 3-fluoro-4-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoic acid

SMILES c1ccc(cc1)C(c2cccc(c2)OCc3ccc(cc3F)C(=O)O)NC(=O)OC4CN5CCC4CC5

Canonical_SMILES O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1ccc(cc1F)C(=O)O)O[C@H]1CN2CC[C@H]1CC2

InChI 1/C29H29FN2O5/c30-25-16-22(28(33)34)9-10-23(25)18-36-24-8-4-7-21(15-24)27(20-5-2-1-3-6-20)31-29(35)37-26-17-32-13-11-19(26)12-14-32/h1-10,15-16,19,26-27H,11-14,17-18H2,(H,31,35)(H,33,34)/f/h31,33H

InChI_3D 1S/C29H29FN2O5/c30-25-16-22(28(33)34)9-10-23(25)18-36-24-8-4-7-21(15-24)27(20-5-2-1-3-6-20)31-29(35)37-26-17-32-13-11-19(26)12-14-32/h1-10,15-16,19,26-27H,11-14,17-18H2,(H,31,35)(H,33,34)/t26-,27-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,8,10,5,9,21,22,23,24,12,11,25,28,26,14,15,13,16,17,18,27,29,19,20,37,31,30,32,34,33,35,36/E:(2,3)(5,6)(11,12)(13,14)(33,34)/F:1,2,3,4,6,7,8,10,5,9,21,22,23,24,12,11,25,28,26,14,15,13,16,17,18,27,29,19,20,37,31,30,34,32,33,35,36/E:(2,3)(5,6)(11,12)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5d11;d6s7;s8d12;s9;d10s12;s11d16;s13;;;;s21;s22;;s21s22;s25s26;s16;s14s15;s23s24s25;s20s29;d19;d20;s19;s17s28;s20s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s31;s34;/rC:6.866,-3.906,0;7.2117,-2.9676,0;5.8815,-4.0815,0;7.5027,.3977,0;8.3453,5.6376,0;6.5663,-2.1969,0;5.2361,-3.3109,0;6.7332,-.241,0;7.5778,4.9966,0;7.3305,1.3881,0;9.4613,4.309,0;5.6212,1.0909,0;9.2862,5.2988,0;5.5753,-2.3647,0;5.7933,.1006,0;7.7528,4.0068,0;6.3889,1.7397,0;8.6955,3.6579,0;10.051,5.9431,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;6.9852,3.3658,0;4.4517,-1.023,0;-.7521,2.1473,0;3.8096,-.2563,0;9.8754,6.9276,0;2.4817,-1.3684,0;10.9914,5.603,0;6.2176,2.7249,0;2.1826,.3376,0;8.8697,2.6732,0;7.1871,-4.2893,0;7.7043,-2.882,0;5.7107,-4.5515,0;7.9719,.2249,0;8.2583,6.13,0;6.7392,-1.7278,0;4.7439,-3.3987,0;6.8189,-.7336,0;7.1081,5.1681,0;7.7153,1.7074,0;9.9318,4.1396,0;5.1512,1.2617,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;6.6648,3.7496,0;7.3057,2.982,0;4.0683,-1.344,0;3.9811,.2133,0;11.3738,5.9251,0;

Duplicates CHEMBL5193776_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193776_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193776_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193776_p0.sdf

Formula	C₂₉H₂₉FN₂O₅
MW	504.56
InChIKey	RGLMNOQSTPQDEF-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	5.3415
PSA	88.1
MR	139.306
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.29231
PM7_Total_Energy_ev	-6267.75192
PM7_Electronic_Energy_ev	-55899.77434
PM7_Dipole_Debye	1.7021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	506.08
PM7_COSMO_Volue_cubic_ang	592.5
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.33137347080338
OPENEYE_Name	3-fluoro-4-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoic acid
SMILES	c1ccc(cc1)C(c2cccc(c2)OCc3ccc(cc3F)C(=O)O)NC(=O)OC4CN5CCC4CC5
Canonical_SMILES	O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1ccc(cc1F)C(=O)O)O[C@H]1CN2CC[C@H]1CC2
InChI	1/C29H29FN2O5/c30-25-16-22(28(33)34)9-10-23(25)18-36-24-8-4-7-21(15-24)27(20-5-2-1-3-6-20)31-29(35)37-26-17-32-13-11-19(26)12-14-32/h1-10,15-16,19,26-27H,11-14,17-18H2,(H,31,35)(H,33,34)/f/h31,33H
InChI_3D	1S/C29H29FN2O5/c30-25-16-22(28(33)34)9-10-23(25)18-36-24-8-4-7-21(15-24)27(20-5-2-1-3-6-20)31-29(35)37-26-17-32-13-11-19(26)12-14-32/h1-10,15-16,19,26-27H,11-14,17-18H2,(H,31,35)(H,33,34)/t26-,27-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,8,10,5,9,21,22,23,24,12,11,25,28,26,14,15,13,16,17,18,27,29,19,20,37,31,30,32,34,33,35,36/E:(2,3)(5,6)(11,12)(13,14)(33,34)/F:1,2,3,4,6,7,8,10,5,9,21,22,23,24,12,11,25,28,26,14,15,13,16,17,18,27,29,19,20,37,31,30,34,32,33,35,36/E:(2,3)(5,6)(11,12)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5d11;d6s7;s8d12;s9;d10s12;s11d16;s13;;;;s21;s22;;s21s22;s25s26;s16;s14s15;s23s24s25;s20s29;d19;d20;s19;s17s28;s20s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s31;s34;/rC:6.866,-3.906,0;7.2117,-2.9676,0;5.8815,-4.0815,0;7.5027,.3977,0;8.3453,5.6376,0;6.5663,-2.1969,0;5.2361,-3.3109,0;6.7332,-.241,0;7.5778,4.9966,0;7.3305,1.3881,0;9.4613,4.309,0;5.6212,1.0909,0;9.2862,5.2988,0;5.5753,-2.3647,0;5.7933,.1006,0;7.7528,4.0068,0;6.3889,1.7397,0;8.6955,3.6579,0;10.051,5.9431,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;6.9852,3.3658,0;4.4517,-1.023,0;-.7521,2.1473,0;3.8096,-.2563,0;9.8754,6.9276,0;2.4817,-1.3684,0;10.9914,5.603,0;6.2176,2.7249,0;2.1826,.3376,0;8.8697,2.6732,0;7.1871,-4.2893,0;7.7043,-2.882,0;5.7107,-4.5515,0;7.9719,.2249,0;8.2583,6.13,0;6.7392,-1.7278,0;4.7439,-3.3987,0;6.8189,-.7336,0;7.1081,5.1681,0;7.7153,1.7074,0;9.9318,4.1396,0;5.1512,1.2617,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;6.6648,3.7496,0;7.3057,2.982,0;4.0683,-1.344,0;3.9811,.2133,0;11.3738,5.9251,0;
Duplicates	CHEMBL5193776_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193776_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193776_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193776_p0.sdf