CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100627_s0_p7 (664)

Formula C₁₉H₂₈NO₄

MW 334.43

InChIKey AMSLPJFEACTIPG-NHFCKMGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.0903

PSA 60.2

MR 96.0525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.89509

PM7_Total_Energy_ev -4072.57772

PM7_Electronic_Energy_ev -34320.99292

PM7_Dipole_Debye 18.01956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.85

PM7_LUMO_Energy_ev -3.848

PM7_COSMO_Area_square_ang 350.08

PM7_COSMO_Volue_cubic_ang 424.53

PM7_Electron_Affinity_ev 3.848

PM7_Ionization_Energy_ev 11.85

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -7.849

PM7_Electronigativity_ev 7.849

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 7.698925393651587

OPENEYE_Name [(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-4-ethoxy-2-hydroxy-2-phenyl-butanoate

SMILES c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(CCOCC)O

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

InChI 1/C19H27NO4/c1-2-23-13-10-19(22,16-6-4-3-5-7-16)18(21)24-17-14-20-11-8-15(17)9-12-20/h3-7,15,17,22H,2,8-14H2,1H3/p+1/fC19H28NO4/h20H/q+1

InChI_3D 1S/C19H27NO4/c1-2-23-13-10-19(22,16-6-4-3-5-7-16)18(21)24-17-14-20-11-8-15(17)9-12-20/h3-7,15,17,22H,2,8-14H2,1H3/p+1/t17-,19-/m0/s1

AuxInfo 1/1/N:15,17,1,2,3,4,5,8,9,16,10,11,18,12,13,6,14,7,19,20,21,22,24,23/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s8s9;s12s13;;;s15;s16;s6s7s16;s10s11s12;d7;s19;s7s14;s17s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s20;/rC:7.5135,.3931,0;7.1733,-.5473,0;6.8737,1.1616,0;6.1832,-.7209,0;5.8836,.988,0;5.5333,.0459,0;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;2.1339,3.5109,0;3.6369,.7286,0;3.1188,3.6836,0;3.4642,1.7136,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;3.9823,-1.2413,0;2.1826,.3376,0;3.2915,2.6986,0;8.006,.4794,0;7.4949,-.9302,0;7.0458,1.631,0;6.0131,-1.1911,0;5.5637,1.3723,0;.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;2.2202,3.0184,0;2.0475,4.0033,0;1.6414,3.4245,0;4.1294,.815,0;3.1444,.6423,0;3.6113,3.7699,0;3.0325,4.176,0;2.9717,1.6273,0;3.9567,1.7999,0;3.599,-1.5623,0;-.7521,2.6473,0;

Duplicates CHEMBL100627_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p7.sdf

Formula	C₁₉H₂₈NO₄
MW	334.43
InChIKey	AMSLPJFEACTIPG-NHFCKMGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.0903
PSA	60.2
MR	96.0525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.89509
PM7_Total_Energy_ev	-4072.57772
PM7_Electronic_Energy_ev	-34320.99292
PM7_Dipole_Debye	18.01956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.85
PM7_LUMO_Energy_ev	-3.848
PM7_COSMO_Area_square_ang	350.08
PM7_COSMO_Volue_cubic_ang	424.53
PM7_Electron_Affinity_ev	3.848
PM7_Ionization_Energy_ev	11.85
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-7.849
PM7_Electronigativity_ev	7.849
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	7.698925393651587
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-4-ethoxy-2-hydroxy-2-phenyl-butanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(CCOCC)O
Canonical_SMILES	CCOCC[C@](c1ccccc1)(C(=O)O[C@H]1C[N@@H+]2CC[C@H]1CC2)O
InChI	1/C19H27NO4/c1-2-23-13-10-19(22,16-6-4-3-5-7-16)18(21)24-17-14-20-11-8-15(17)9-12-20/h3-7,15,17,22H,2,8-14H2,1H3/p+1/fC19H28NO4/h20H/q+1
InChI_3D	1S/C19H27NO4/c1-2-23-13-10-19(22,16-6-4-3-5-7-16)18(21)24-17-14-20-11-8-15(17)9-12-20/h3-7,15,17,22H,2,8-14H2,1H3/p+1/t17-,19-/m0/s1
AuxInfo	1/1/N:15,17,1,2,3,4,5,8,9,16,10,11,18,12,13,6,14,7,19,20,21,22,24,23/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s8s9;s12s13;;;s15;s16;s6s7s16;s10s11s12;d7;s19;s7s14;s17s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s20;/rC:7.5135,.3931,0;7.1733,-.5473,0;6.8737,1.1616,0;6.1832,-.7209,0;5.8836,.988,0;5.5333,.0459,0;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;2.1339,3.5109,0;3.6369,.7286,0;3.1188,3.6836,0;3.4642,1.7136,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;3.9823,-1.2413,0;2.1826,.3376,0;3.2915,2.6986,0;8.006,.4794,0;7.4949,-.9302,0;7.0458,1.631,0;6.0131,-1.1911,0;5.5637,1.3723,0;.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;2.2202,3.0184,0;2.0475,4.0033,0;1.6414,3.4245,0;4.1294,.815,0;3.1444,.6423,0;3.6113,3.7699,0;3.0325,4.176,0;2.9717,1.6273,0;3.9567,1.7999,0;3.599,-1.5623,0;-.7521,2.6473,0;
Duplicates	CHEMBL100627_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p7.sdf