CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104715_s0_p7 (4908)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey WZUGJMKNNAADLQ-YUYFKFMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 2.6619

PSA 46.1

MR 92.2311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.48836

PM7_Total_Energy_ev -3454.77278

PM7_Electronic_Energy_ev -27937.72512

PM7_Dipole_Debye 20.33894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.993

PM7_LUMO_Energy_ev -3.358

PM7_COSMO_Area_square_ang 335.67

PM7_COSMO_Volue_cubic_ang 410.29

PM7_Electron_Affinity_ev 3.358

PM7_Ionization_Energy_ev 10.993

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -7.1755

PM7_Electronigativity_ev 7.1755

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 6.743654256712508

OPENEYE_Name [(1~{S})-2-[2,5-dimethoxy-4-(2-phenylethyl)phenyl]-1-methyl-ethyl]ammonium

SMILES c1ccc(cc1)CCc2cc(c(cc2OC)CC(C)[NH3+])OC

Canonical_SMILES COc1cc(C[C@@H]([NH3+])C)c(cc1CCc1ccccc1)OC

InChI 1/C19H25NO2/c1-14(20)11-17-13-18(21-2)16(12-19(17)22-3)10-9-15-7-5-4-6-8-15/h4-8,12-14H,9-11,20H2,1-3H3/p+1/fC19H26NO2/h20H/q+1

InChI_3D 1S/C19H25NO2/c1-14(20)11-17-13-18(21-2)16(12-19(17)22-3)10-9-15-7-5-4-6-8-15/h4-8,12-14H,9-11,20H2,1-3H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,16,17,18,6,7,19,8,9,10,11,12,20,21,22/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;;s8;s9s16;s10;s13s18;s19;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2539,3.8802,0;-4.2513,2.1407,0;0,2.0104,0;-2.75,3.0104,0;-4.7552,3.0105,0;-3.2513,2.1451,0;-4.259,3.8847,0;-7.7551,2.9973,0;-2.8728,-.2359,0;-6.1362,5.3975,0;0,3.0104,0;-1,3.0104,0;-5.7551,3.0061,0;-6.7551,3.0017,0;-6.7507,2.0017,0;-2.3741,.6308,0;-5.1362,5.3989,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0032,4.3128,0;-4.5,1.707,0;-7.7573,3.4973,0;-7.7529,2.4973,0;-8.2551,2.9951,0;-3.3062,.0134,0;-2.4394,-.4853,0;-3.1222,-.6693,0;-6.1355,4.8975,0;-6.6362,5.3968,0;-6.1369,5.8975,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-5.7573,3.5061,0;-5.7529,2.5061,0;-6.7573,3.5017,0;-7.2507,1.9995,0;-6.2507,2.0039,0;-6.7485,1.5017,0;

Duplicates CHEMBL104715_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	WZUGJMKNNAADLQ-YUYFKFMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	2.6619
PSA	46.1
MR	92.2311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.48836
PM7_Total_Energy_ev	-3454.77278
PM7_Electronic_Energy_ev	-27937.72512
PM7_Dipole_Debye	20.33894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.993
PM7_LUMO_Energy_ev	-3.358
PM7_COSMO_Area_square_ang	335.67
PM7_COSMO_Volue_cubic_ang	410.29
PM7_Electron_Affinity_ev	3.358
PM7_Ionization_Energy_ev	10.993
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-7.1755
PM7_Electronigativity_ev	7.1755
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	6.743654256712508
OPENEYE_Name	[(1~{S})-2-[2,5-dimethoxy-4-(2-phenylethyl)phenyl]-1-methyl-ethyl]ammonium
SMILES	c1ccc(cc1)CCc2cc(c(cc2OC)CC(C)[NH3+])OC
Canonical_SMILES	COc1cc(C[C@@H]([NH3+])C)c(cc1CCc1ccccc1)OC
InChI	1/C19H25NO2/c1-14(20)11-17-13-18(21-2)16(12-19(17)22-3)10-9-15-7-5-4-6-8-15/h4-8,12-14H,9-11,20H2,1-3H3/p+1/fC19H26NO2/h20H/q+1
InChI_3D	1S/C19H25NO2/c1-14(20)11-17-13-18(21-2)16(12-19(17)22-3)10-9-15-7-5-4-6-8-15/h4-8,12-14H,9-11,20H2,1-3H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,16,17,18,6,7,19,8,9,10,11,12,20,21,22/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;;s8;s9s16;s10;s13s18;s19;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2539,3.8802,0;-4.2513,2.1407,0;0,2.0104,0;-2.75,3.0104,0;-4.7552,3.0105,0;-3.2513,2.1451,0;-4.259,3.8847,0;-7.7551,2.9973,0;-2.8728,-.2359,0;-6.1362,5.3975,0;0,3.0104,0;-1,3.0104,0;-5.7551,3.0061,0;-6.7551,3.0017,0;-6.7507,2.0017,0;-2.3741,.6308,0;-5.1362,5.3989,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0032,4.3128,0;-4.5,1.707,0;-7.7573,3.4973,0;-7.7529,2.4973,0;-8.2551,2.9951,0;-3.3062,.0134,0;-2.4394,-.4853,0;-3.1222,-.6693,0;-6.1355,4.8975,0;-6.6362,5.3968,0;-6.1369,5.8975,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-5.7573,3.5061,0;-5.7529,2.5061,0;-6.7573,3.5017,0;-7.2507,1.9995,0;-6.2507,2.0039,0;-6.7485,1.5017,0;
Duplicates	CHEMBL104715_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p7.sdf