CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103568_s0_p0 (3676)

Formula C₁₉H₂₇NO₄

MW 333.43

InChIKey QPIZHRBMFQDNIZ-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 2.26

logP 1.8761

PSA 59

MR 95.0898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.40644

PM7_Total_Energy_ev -4065.4982

PM7_Electronic_Energy_ev -33863.32905

PM7_Dipole_Debye 2.40694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 352.48

PM7_COSMO_Volue_cubic_ang 423.3

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.3073739439751

OPENEYE_Name [(3~{R})-quinuclidin-3-yl] (2~{R})-2-hydroxy-2-phenyl-3-propoxy-propanoate

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

Canonical_SMILES CCCOC[C@](c1ccccc1)(C(=O)O[C@H]1CN2CC[C@H]1CC2)O

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

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

AuxInfo 1/0/N:15,16,1,2,3,4,5,8,9,10,11,17,12,18,13,6,14,7,19,20,21,22,24,23/E:(4,5)(6,7)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s8s9;s12s13;;s15;s16;;s6s7s18;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:6.7748,.2635,0;6.4346,-.6768,0;6.135,1.0321,0;5.4445,-.8504,0;5.1449,.8585,0;4.7946,-.0837,0;2.0859,-.5586,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;1.619,-3.6862,0;2.604,-3.5135,0;3.589,-3.3408,0;3.2436,-1.3708,0;3.0709,-.3859,0;-.7521,2.1473,0;1.743,-1.4979,0;2.8982,.5991,0;1.4439,.2081,0;3.4163,-2.3558,0;7.2673,.3499,0;6.7562,-1.0597,0;6.3071,1.5015,0;5.2744,-1.3206,0;4.825,1.2428,0;.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;1.7054,-4.1787,0;1.5327,-3.1937,0;1.1265,-3.7725,0;2.5177,-3.021,0;2.6904,-4.006,0;4.0815,-3.2544,0;3.6753,-3.8333,0;3.7361,-1.2845,0;2.7511,-1.4572,0;2.4285,.7706,0;

Duplicates CHEMBL103568_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p0.sdf

Formula	C₁₉H₂₇NO₄
MW	333.43
InChIKey	QPIZHRBMFQDNIZ-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	2.26
logP	1.8761
PSA	59
MR	95.0898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.40644
PM7_Total_Energy_ev	-4065.4982
PM7_Electronic_Energy_ev	-33863.32905
PM7_Dipole_Debye	2.40694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	352.48
PM7_COSMO_Volue_cubic_ang	423.3
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.3073739439751
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] (2~{R})-2-hydroxy-2-phenyl-3-propoxy-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(COCCC)O
Canonical_SMILES	CCCOC[C@](c1ccccc1)(C(=O)O[C@H]1CN2CC[C@H]1CC2)O
InChI	1/C19H27NO4/c1-2-12-23-14-19(22,16-6-4-3-5-7-16)18(21)24-17-13-20-10-8-15(17)9-11-20/h3-7,15,17,22H,2,8-14H2,1H3
InChI_3D	1S/C19H27NO4/c1-2-12-23-14-19(22,16-6-4-3-5-7-16)18(21)24-17-13-20-10-8-15(17)9-11-20/h3-7,15,17,22H,2,8-14H2,1H3/t17-,19-/m0/s1
AuxInfo	1/0/N:15,16,1,2,3,4,5,8,9,10,11,17,12,18,13,6,14,7,19,20,21,22,24,23/E:(4,5)(6,7)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s8s9;s12s13;;s15;s16;;s6s7s18;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:6.7748,.2635,0;6.4346,-.6768,0;6.135,1.0321,0;5.4445,-.8504,0;5.1449,.8585,0;4.7946,-.0837,0;2.0859,-.5586,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;1.619,-3.6862,0;2.604,-3.5135,0;3.589,-3.3408,0;3.2436,-1.3708,0;3.0709,-.3859,0;-.7521,2.1473,0;1.743,-1.4979,0;2.8982,.5991,0;1.4439,.2081,0;3.4163,-2.3558,0;7.2673,.3499,0;6.7562,-1.0597,0;6.3071,1.5015,0;5.2744,-1.3206,0;4.825,1.2428,0;.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;1.7054,-4.1787,0;1.5327,-3.1937,0;1.1265,-3.7725,0;2.5177,-3.021,0;2.6904,-4.006,0;4.0815,-3.2544,0;3.6753,-3.8333,0;3.7361,-1.2845,0;2.7511,-1.4572,0;2.4285,.7706,0;
Duplicates	CHEMBL103568_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p0.sdf