CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193865_p0 (2536417)

Formula C₃₀H₃₂N₂O₅

MW 500.59

InChIKey NGFTUHBZDQTYRM-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 5.2908

PSA 77.1

MR 143.668

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.62593

PM7_Total_Energy_ev -5965.17

PM7_Electronic_Energy_ev -54777.92549

PM7_Dipole_Debye 3.76424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 521.6

PM7_COSMO_Volue_cubic_ang 605.44

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.89956644347931

OPENEYE_Name methyl 4-[[3-[(~{R})-phenyl-[[(3~{R})-quinuclidin-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoate

SMILES c1ccc(cc1)C(c2cccc(c2)OCc3ccc(cc3)C(=O)OC)NC(=O)OC4CN5CCC4CC5

Canonical_SMILES COC(=O)c1ccc(cc1)COc1cccc(c1)[C@@H](c1ccccc1)NC(=O)O[C@H]1CN2CC[C@H]1CC2

InChI 1/C30H32N2O5/c1-35-29(33)24-12-10-21(11-13-24)20-36-26-9-5-8-25(18-26)28(23-6-3-2-4-7-23)31-30(34)37-27-19-32-16-14-22(27)15-17-32/h2-13,18,22,27-28H,14-17,19-20H2,1H3,(H,31,34)/f/h31H

InChI_3D 1S/C30H32N2O5/c1-35-29(33)24-12-10-21(11-13-24)20-36-26-9-5-8-25(18-26)28(23-6-3-2-4-7-23)31-30(34)37-27-19-32-16-14-22(27)15-17-32/h2-13,18,22,27-28H,14-17,19-20H2,1H3,(H,31,34)/t27-,28+/m0/s1

AuxInfo 1/1/N:28,1,2,3,4,7,8,9,12,10,11,5,6,21,22,23,24,13,25,29,15,26,16,14,17,18,27,30,19,20,32,31,33,34,36,35,37/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;s4;;s5d6;s10d11;d7s8;s9d13;d12s13;s14;;;;s21;s22;;s21s22;s25s26;;s15;s16s17;s23s24s25;s20s30;d19;d20;s18s29;s19s28;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s30;s32;/rC:7.3346,1.3913,0;6.3963,1.737,0;7.5102,.4068,0;1.4006,-2.4437,0;5.6852,-6.7949,0;6.2825,-5.1659,0;5.6256,1.0916,0;6.7396,-.2385,0;2.1701,-1.805,0;4.7414,-6.4488,0;5.3388,-4.8199,0;1.5728,-3.4341,0;3.2822,-3.1369,0;6.4509,-6.1517,0;4.5634,-5.4595,0;5.7933,.1006,0;3.11,-2.1466,0;2.5144,-3.7857,0;8.0939,-6.7542,0;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;9.2041,-8.0837,0;3.6246,-5.1152,0;4.4517,-1.023,0;-.7521,2.1473,0;3.8096,-.2563,0;8.8615,-6.1133,0;2.4817,-1.3684,0;2.6857,-4.7709,0;8.2652,-7.7394,0;2.1826,.3376,0;7.718,1.7124,0;6.3106,2.2296,0;7.9801,.2361,0;.9315,-2.2709,0;5.7715,-7.2874,0;6.6668,-4.846,0;5.1564,1.2645,0;6.8274,-.7308,0;2.0845,-1.3124,0;4.3586,-6.7704,0;5.2546,-4.327,0;1.1881,-3.7534,0;3.7521,-3.3077,0;.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;9.3762,-7.6143,0;9.0319,-8.5531,0;9.6735,-8.2559,0;3.4524,-5.5847,0;3.7967,-4.6458,0;4.7727,-1.4063,0;3.9811,.2133,0;

Duplicates CHEMBL5193865_p0;CHEMBL5195203_s0_p0;CHEMBL5200448_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193865_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193865_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193865_p0.sdf

Formula	C₃₀H₃₂N₂O₅
MW	500.59
InChIKey	NGFTUHBZDQTYRM-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	5.2908
PSA	77.1
MR	143.668
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.62593
PM7_Total_Energy_ev	-5965.17
PM7_Electronic_Energy_ev	-54777.92549
PM7_Dipole_Debye	3.76424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	521.6
PM7_COSMO_Volue_cubic_ang	605.44
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.89956644347931
OPENEYE_Name	methyl 4-[[3-[(~{R})-phenyl-[[(3~{R})-quinuclidin-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoate
SMILES	c1ccc(cc1)C(c2cccc(c2)OCc3ccc(cc3)C(=O)OC)NC(=O)OC4CN5CCC4CC5
Canonical_SMILES	COC(=O)c1ccc(cc1)COc1cccc(c1)[C@@H](c1ccccc1)NC(=O)O[C@H]1CN2CC[C@H]1CC2
InChI	1/C30H32N2O5/c1-35-29(33)24-12-10-21(11-13-24)20-36-26-9-5-8-25(18-26)28(23-6-3-2-4-7-23)31-30(34)37-27-19-32-16-14-22(27)15-17-32/h2-13,18,22,27-28H,14-17,19-20H2,1H3,(H,31,34)/f/h31H
InChI_3D	1S/C30H32N2O5/c1-35-29(33)24-12-10-21(11-13-24)20-36-26-9-5-8-25(18-26)28(23-6-3-2-4-7-23)31-30(34)37-27-19-32-16-14-22(27)15-17-32/h2-13,18,22,27-28H,14-17,19-20H2,1H3,(H,31,34)/t27-,28+/m0/s1
AuxInfo	1/1/N:28,1,2,3,4,7,8,9,12,10,11,5,6,21,22,23,24,13,25,29,15,26,16,14,17,18,27,30,19,20,32,31,33,34,36,35,37/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;s4;;s5d6;s10d11;d7s8;s9d13;d12s13;s14;;;;s21;s22;;s21s22;s25s26;;s15;s16s17;s23s24s25;s20s30;d19;d20;s18s29;s19s28;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s30;s32;/rC:7.3346,1.3913,0;6.3963,1.737,0;7.5102,.4068,0;1.4006,-2.4437,0;5.6852,-6.7949,0;6.2825,-5.1659,0;5.6256,1.0916,0;6.7396,-.2385,0;2.1701,-1.805,0;4.7414,-6.4488,0;5.3388,-4.8199,0;1.5728,-3.4341,0;3.2822,-3.1369,0;6.4509,-6.1517,0;4.5634,-5.4595,0;5.7933,.1006,0;3.11,-2.1466,0;2.5144,-3.7857,0;8.0939,-6.7542,0;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;9.2041,-8.0837,0;3.6246,-5.1152,0;4.4517,-1.023,0;-.7521,2.1473,0;3.8096,-.2563,0;8.8615,-6.1133,0;2.4817,-1.3684,0;2.6857,-4.7709,0;8.2652,-7.7394,0;2.1826,.3376,0;7.718,1.7124,0;6.3106,2.2296,0;7.9801,.2361,0;.9315,-2.2709,0;5.7715,-7.2874,0;6.6668,-4.846,0;5.1564,1.2645,0;6.8274,-.7308,0;2.0845,-1.3124,0;4.3586,-6.7704,0;5.2546,-4.327,0;1.1881,-3.7534,0;3.7521,-3.3077,0;.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;9.3762,-7.6143,0;9.0319,-8.5531,0;9.6735,-8.2559,0;3.4524,-5.5847,0;3.7967,-4.6458,0;4.7727,-1.4063,0;3.9811,.2133,0;
Duplicates	CHEMBL5193865_p0;CHEMBL5195203_s0_p0;CHEMBL5200448_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193865_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193865_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193865_p0.sdf