CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100627_s0_p0 (663)

Formula C₁₉H₂₇NO₄

MW 333.43

InChIKey AMSLPJFEACTIPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 1.8761

PSA 59

MR 95.0898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.96032

PM7_Total_Energy_ev -4065.59587

PM7_Electronic_Energy_ev -33797.40272

PM7_Dipole_Debye 1.58515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 349.69

PM7_COSMO_Volue_cubic_ang 421.8

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.3378951701427004

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

SMILES c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(CCOCC)O

Canonical_SMILES CCOCC[C@](c1ccccc1)(C(=O)O[C@H]1CN2CC[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

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/t17-,19-/m0/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL100627_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p0.sdf

Formula	C₁₉H₂₇NO₄
MW	333.43
InChIKey	AMSLPJFEACTIPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	1.8761
PSA	59
MR	95.0898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.96032
PM7_Total_Energy_ev	-4065.59587
PM7_Electronic_Energy_ev	-33797.40272
PM7_Dipole_Debye	1.58515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	349.69
PM7_COSMO_Volue_cubic_ang	421.8
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.3378951701427004
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] (2~{S})-4-ethoxy-2-hydroxy-2-phenyl-butanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(CCOCC)O
Canonical_SMILES	CCOCC[C@](c1ccccc1)(C(=O)O[C@H]1CN2CC[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
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/t17-,19-/m0/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL100627_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100627_s0_p0.sdf