CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195224_p7 (2537913)

Formula C₂₇H₂₈N₂O₅S

MW 492.59

InChIKey RRCKEOKVUMIUNN-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.4781

PSA 117.54

MR 138.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.15518

PM7_Total_Energy_ev -5718.53713

PM7_Electronic_Energy_ev -56108.64862

PM7_Dipole_Debye 9.88629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 440.01

PM7_COSMO_Volue_cubic_ang 581.08

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.4432164442205995

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

SMILES c1ccc(cc1)C(c2cccc(c2)OCc3cc(sc3)C(=O)[O-])NC(=O)OC4C[NH+]5CCC4CC5

Canonical_SMILES O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1csc(c1)C(=O)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C27H28N2O5S/c30-26(31)24-13-18(17-35-24)16-33-22-8-4-7-21(14-22)25(20-5-2-1-3-6-20)28-27(32)34-23-15-29-11-9-19(23)10-12-29/h1-8,13-14,17,19,23,25H,9-12,15-16H2,(H,28,32)(H,30,31)/f/h28-29H

InChI_3D 1S/C27H28N2O5S/c30-26(31)24-13-18(17-35-24)16-33-22-8-4-7-21(14-22)25(20-5-2-1-3-6-20)28-27(32)34-23-15-29-11-9-19(23)10-12-29/h1-8,13-14,17,19,23,25H,9-12,15-16H2,(H,28,32)(H,30,31)/p+1/t23-,25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,20,21,22,10,9,23,26,11,14,24,12,13,15,25,16,27,17,18,29,28,30,32,31,33,34,35/E:(2,3)(5,6)(9,10)(11,12)(30,31)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;s10d11;d8s9;d10;s16;;;;s19;s20;;s19s20;s23s24;s14;s12s13;s21s22s23;s18s27;d17;d18;s17;s15s26;s18s25;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;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;8.7237,3.761,0;7.6842,5.006,0;5.5753,-2.3647,0;5.7933,.1006,0;7.7528,4.0068,0;6.3889,1.7397,0;9.2544,4.6084,0;10.2523,4.6742,0;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;10.6943,5.5712,0;2.4817,-1.3684,0;10.8081,3.8429,0;6.2176,2.7249,0;2.1826,.3376,0;8.6168,5.3793,0;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;8.9099,3.297,0;7.2607,5.2719,0;.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 CHEMBL5195224_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195224_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195224_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195224_p7.sdf

Formula	C₂₇H₂₈N₂O₅S
MW	492.59
InChIKey	RRCKEOKVUMIUNN-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.4781
PSA	117.54
MR	138.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.15518
PM7_Total_Energy_ev	-5718.53713
PM7_Electronic_Energy_ev	-56108.64862
PM7_Dipole_Debye	9.88629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	440.01
PM7_COSMO_Volue_cubic_ang	581.08
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.4432164442205995
OPENEYE_Name	4-[[3-[(~{S})-phenyl-[[(3~{R})-quinuclidin-1-ium-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]thiophene-2-carboxylate
SMILES	c1ccc(cc1)C(c2cccc(c2)OCc3cc(sc3)C(=O)[O-])NC(=O)OC4C[NH+]5CCC4CC5
Canonical_SMILES	O=C(N[C@@H](c1ccccc1)c1cccc(c1)OCc1csc(c1)C(=O)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C27H28N2O5S/c30-26(31)24-13-18(17-35-24)16-33-22-8-4-7-21(14-22)25(20-5-2-1-3-6-20)28-27(32)34-23-15-29-11-9-19(23)10-12-29/h1-8,13-14,17,19,23,25H,9-12,15-16H2,(H,28,32)(H,30,31)/f/h28-29H
InChI_3D	1S/C27H28N2O5S/c30-26(31)24-13-18(17-35-24)16-33-22-8-4-7-21(14-22)25(20-5-2-1-3-6-20)28-27(32)34-23-15-29-11-9-19(23)10-12-29/h1-8,13-14,17,19,23,25H,9-12,15-16H2,(H,28,32)(H,30,31)/p+1/t23-,25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,20,21,22,10,9,23,26,11,14,24,12,13,15,25,16,27,17,18,29,28,30,32,31,33,34,35/E:(2,3)(5,6)(9,10)(11,12)(30,31)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;s10d11;d8s9;d10;s16;;;;s19;s20;;s19s20;s23s24;s14;s12s13;s21s22s23;s18s27;d17;d18;s17;s15s26;s18s25;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;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;8.7237,3.761,0;7.6842,5.006,0;5.5753,-2.3647,0;5.7933,.1006,0;7.7528,4.0068,0;6.3889,1.7397,0;9.2544,4.6084,0;10.2523,4.6742,0;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;10.6943,5.5712,0;2.4817,-1.3684,0;10.8081,3.8429,0;6.2176,2.7249,0;2.1826,.3376,0;8.6168,5.3793,0;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;8.9099,3.297,0;7.2607,5.2719,0;.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	CHEMBL5195224_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195224_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195224_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195224_p7.sdf