CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101010_s0_p7 (1069)

Formula C₁₈H₂₆NO₄

MW 320.41

InChIKey VJIQZKDSQDPTKI-YCGISHSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

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 1.63

logP 1.7002

PSA 60.2

MR 91.2455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.73167

PM7_Total_Energy_ev -3922.52644

PM7_Electronic_Energy_ev -32342.32675

PM7_Dipole_Debye 17.3492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.974

PM7_LUMO_Energy_ev -3.857

PM7_COSMO_Area_square_ang 330.12

PM7_COSMO_Volue_cubic_ang 404.65

PM7_Electron_Affinity_ev 3.857

PM7_Ionization_Energy_ev 11.974

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -7.9155

PM7_Electronigativity_ev 7.9155

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 7.719002125169397

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

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

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

InChI 1/C18H25NO4/c1-22-12-9-18(21,15-5-3-2-4-6-15)17(20)23-16-13-19-10-7-14(16)8-11-19/h2-6,14,16,21H,7-13H2,1H3/p+1/fC18H26NO4/h19H/q+1

InChI_3D 1S/C18H25NO4/c1-22-12-9-18(21,15-5-3-2-4-6-15)17(20)23-16-13-19-10-7-14(16)8-11-19/h2-6,14,16,21H,7-13H2,1H3/p+1/t16-,18-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,8,9,16,10,11,17,12,13,6,14,7,18,19,20,21,23,22/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s8s9;s12s13;;;s16;s6s7s16;s10s11s12;d7;s18;s7s14;s15s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s21;s19;/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;3.1188,3.6836,0;3.6369,.7286,0;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;2.6264,3.5972,0;3.6113,3.7699,0;3.0325,4.176,0;4.1294,.815,0;3.1444,.6423,0;2.9717,1.6273,0;3.9567,1.7999,0;3.599,-1.5623,0;-.7521,2.6473,0;

Duplicates CHEMBL101010_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101010_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101010_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101010_s0_p7.sdf

Formula	C₁₈H₂₆NO₄
MW	320.41
InChIKey	VJIQZKDSQDPTKI-YCGISHSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
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	1.63
logP	1.7002
PSA	60.2
MR	91.2455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.73167
PM7_Total_Energy_ev	-3922.52644
PM7_Electronic_Energy_ev	-32342.32675
PM7_Dipole_Debye	17.3492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.974
PM7_LUMO_Energy_ev	-3.857
PM7_COSMO_Area_square_ang	330.12
PM7_COSMO_Volue_cubic_ang	404.65
PM7_Electron_Affinity_ev	3.857
PM7_Ionization_Energy_ev	11.974
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-7.9155
PM7_Electronigativity_ev	7.9155
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	7.719002125169397
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-2-hydroxy-4-methoxy-2-phenyl-butanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(CCOC)O
Canonical_SMILES	COCC[C@](c1ccccc1)(C(=O)O[C@H]1C[N@@H+]2CC[C@H]1CC2)O
InChI	1/C18H25NO4/c1-22-12-9-18(21,15-5-3-2-4-6-15)17(20)23-16-13-19-10-7-14(16)8-11-19/h2-6,14,16,21H,7-13H2,1H3/p+1/fC18H26NO4/h19H/q+1
InChI_3D	1S/C18H25NO4/c1-22-12-9-18(21,15-5-3-2-4-6-15)17(20)23-16-13-19-10-7-14(16)8-11-19/h2-6,14,16,21H,7-13H2,1H3/p+1/t16-,18-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,8,9,16,10,11,17,12,13,6,14,7,18,19,20,21,23,22/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s8s9;s12s13;;;s16;s6s7s16;s10s11s12;d7;s18;s7s14;s15s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s21;s19;/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;3.1188,3.6836,0;3.6369,.7286,0;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;2.6264,3.5972,0;3.6113,3.7699,0;3.0325,4.176,0;4.1294,.815,0;3.1444,.6423,0;2.9717,1.6273,0;3.9567,1.7999,0;3.599,-1.5623,0;-.7521,2.6473,0;
Duplicates	CHEMBL101010_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101010_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101010_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101010_s0_p7.sdf