CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187593_p7 (2529513)

Formula C₂₆H₂₇N₃O₅S

MW 493.58

InChIKey HQLQSABCPFKDLM-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.8731

PSA 130.43

MR 135.983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.29492

PM7_Total_Energy_ev -5768.03713

PM7_Electronic_Energy_ev -55801.34213

PM7_Dipole_Debye 12.41169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 443.94

PM7_COSMO_Volue_cubic_ang 583.56

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 2.544059989335229

OPENEYE_Name 2-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-1-ium-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]thiazole-4-carboxylate

SMILES c1ccc(cc1)C(c2cccc(c2)OCc3nc(cs3)C(=O)[O-])NC(=O)OC4C[NH+]5CCC4CC5

Canonical_SMILES O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1scc(n1)C(=O)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C26H27N3O5S/c30-25(31)21-16-35-23(27-21)15-33-20-8-4-7-19(13-20)24(18-5-2-1-3-6-18)28-26(32)34-22-14-29-11-9-17(22)10-12-29/h1-8,13,16-17,22,24H,9-12,14-15H2,(H,28,32)(H,30,31)/f/h28-29H

InChI_3D 1S/C26H27N3O5S/c30-25(31)21-16-35-23(27-21)15-33-20-8-4-7-19(13-20)24(18-5-2-1-3-6-18)28-26(32)34-22-14-29-11-9-17(22)10-12-29/h1-8,13,16-17,22,24H,9-12,14-15H2,(H,28,32)(H,30,31)/p+1/t22-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,20,21,9,22,25,10,23,11,12,13,14,24,15,26,16,17,27,29,28,30,32,31,33,34,35/E:(2,3)(5,6)(9,10)(11,12)(30,31)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10;;s14;;;;s18;s19;;s18s19;s22s23;s15;s11s12;s14d15;s20s21s22;s17s26;d16;d17;s16;s13s25;s17s24;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s29;s28;/rC:6.866,-3.906,0;7.2117,-2.9676,0;5.8815,-4.0815,0;7.5027,.3977,0;6.5663,-2.1969,0;5.2361,-3.3109,0;6.7332,-.241,0;7.3305,1.3881,0;5.6212,1.0909,0;8.6162,5.3771,0;5.5753,-2.3647,0;5.7933,.1006,0;6.3889,1.7397,0;9.2582,4.6103,0;7.7528,4.0068,0;10.2559,4.6776,0;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;8.7244,3.763,0;-.7521,2.1473,0;3.8096,-.2563,0;10.6965,5.5754,0;2.4817,-1.3684,0;10.8131,3.8472,0;6.2176,2.7249,0;2.1826,.3376,0;7.6862,5.009,0;7.1871,-4.2893,0;7.7043,-2.882,0;5.7107,-4.5515,0;7.9719,.2249,0;6.7392,-1.7278,0;4.7439,-3.3987,0;6.8189,-.7336,0;7.7153,1.7074,0;5.1512,1.2617,0;8.7392,5.8617,0;.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;-.7521,2.6473,0;

Duplicates CHEMBL5187593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187593_p7.sdf

Formula	C₂₆H₂₇N₃O₅S
MW	493.58
InChIKey	HQLQSABCPFKDLM-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.8731
PSA	130.43
MR	135.983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.29492
PM7_Total_Energy_ev	-5768.03713
PM7_Electronic_Energy_ev	-55801.34213
PM7_Dipole_Debye	12.41169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	443.94
PM7_COSMO_Volue_cubic_ang	583.56
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	2.544059989335229
OPENEYE_Name	2-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-1-ium-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]thiazole-4-carboxylate
SMILES	c1ccc(cc1)C(c2cccc(c2)OCc3nc(cs3)C(=O)[O-])NC(=O)OC4C[NH+]5CCC4CC5
Canonical_SMILES	O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1scc(n1)C(=O)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C26H27N3O5S/c30-25(31)21-16-35-23(27-21)15-33-20-8-4-7-19(13-20)24(18-5-2-1-3-6-18)28-26(32)34-22-14-29-11-9-17(22)10-12-29/h1-8,13,16-17,22,24H,9-12,14-15H2,(H,28,32)(H,30,31)/f/h28-29H
InChI_3D	1S/C26H27N3O5S/c30-25(31)21-16-35-23(27-21)15-33-20-8-4-7-19(13-20)24(18-5-2-1-3-6-18)28-26(32)34-22-14-29-11-9-17(22)10-12-29/h1-8,13,16-17,22,24H,9-12,14-15H2,(H,28,32)(H,30,31)/p+1/t22-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,20,21,9,22,25,10,23,11,12,13,14,24,15,26,16,17,27,29,28,30,32,31,33,34,35/E:(2,3)(5,6)(9,10)(11,12)(30,31)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10;;s14;;;;s18;s19;;s18s19;s22s23;s15;s11s12;s14d15;s20s21s22;s17s26;d16;d17;s16;s13s25;s17s24;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s29;s28;/rC:6.866,-3.906,0;7.2117,-2.9676,0;5.8815,-4.0815,0;7.5027,.3977,0;6.5663,-2.1969,0;5.2361,-3.3109,0;6.7332,-.241,0;7.3305,1.3881,0;5.6212,1.0909,0;8.6162,5.3771,0;5.5753,-2.3647,0;5.7933,.1006,0;6.3889,1.7397,0;9.2582,4.6103,0;7.7528,4.0068,0;10.2559,4.6776,0;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;8.7244,3.763,0;-.7521,2.1473,0;3.8096,-.2563,0;10.6965,5.5754,0;2.4817,-1.3684,0;10.8131,3.8472,0;6.2176,2.7249,0;2.1826,.3376,0;7.6862,5.009,0;7.1871,-4.2893,0;7.7043,-2.882,0;5.7107,-4.5515,0;7.9719,.2249,0;6.7392,-1.7278,0;4.7439,-3.3987,0;6.8189,-.7336,0;7.7153,1.7074,0;5.1512,1.2617,0;8.7392,5.8617,0;.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;-.7521,2.6473,0;
Duplicates	CHEMBL5187593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187593_p7.sdf