CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103568_s0_p7 (3677)

Formula C₁₉H₂₈NO₄

MW 334.43

InChIKey QPIZHRBMFQDNIZ-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 2.26

logP 2.0903

PSA 60.2

MR 96.0525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.36453

PM7_Total_Energy_ev -4072.56253

PM7_Electronic_Energy_ev -34345.72142

PM7_Dipole_Debye 17.67256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.193

PM7_LUMO_Energy_ev -3.749

PM7_COSMO_Area_square_ang 351.76

PM7_COSMO_Volue_cubic_ang 425.39

PM7_Electron_Affinity_ev 3.749

PM7_Ionization_Energy_ev 12.193

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -7.971

PM7_Electronigativity_ev 7.971

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 7.524495618190431

OPENEYE_Name [(3~{R})-quinuclidin-1-ium-3-yl] (2~{R})-2-hydroxy-2-phenyl-3-propoxy-propanoate

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

Canonical_SMILES CCCOC[C@](c1ccccc1)(C(=O)O[C@H]1C[N@@H+]2CC[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/p+1/fC19H28NO4/h20H/q+1

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/p+1/t17-,19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.7521,2.6473,0;

Duplicates CHEMBL103568_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p7.sdf

Formula	C₁₉H₂₈NO₄
MW	334.43
InChIKey	QPIZHRBMFQDNIZ-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	2.26
logP	2.0903
PSA	60.2
MR	96.0525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.36453
PM7_Total_Energy_ev	-4072.56253
PM7_Electronic_Energy_ev	-34345.72142
PM7_Dipole_Debye	17.67256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.193
PM7_LUMO_Energy_ev	-3.749
PM7_COSMO_Area_square_ang	351.76
PM7_COSMO_Volue_cubic_ang	425.39
PM7_Electron_Affinity_ev	3.749
PM7_Ionization_Energy_ev	12.193
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-7.971
PM7_Electronigativity_ev	7.971
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	7.524495618190431
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (2~{R})-2-hydroxy-2-phenyl-3-propoxy-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(COCCC)O
Canonical_SMILES	CCCOC[C@](c1ccccc1)(C(=O)O[C@H]1C[N@@H+]2CC[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/p+1/fC19H28NO4/h20H/q+1
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/p+1/t17-,19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.7521,2.6473,0;
Duplicates	CHEMBL103568_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103568_s0_p7.sdf