CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189047 (2531077)

Formula C₁₇H₂₂N₂O₄

MW 318.37

InChIKey MNSQQVNIZUMNBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.5695

PSA 74.97

MR 90.6071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.79669

PM7_Total_Energy_ev -3936.92551

PM7_Electronic_Energy_ev -28501.05208

PM7_Dipole_Debye 5.13654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.897

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 358.96

PM7_COSMO_Volue_cubic_ang 384.48

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 7.897

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -3.961

PM7_Electronigativity_ev 3.961

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 1.9930793953252033

OPENEYE_Name ~{N}-[(3-amino-4-methoxy-phenyl)methyl]-3,4,5-trimethoxy-aniline

SMILES c1cc(c(cc1CNc2cc(c(c(c2)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(NCc2ccc(c(c2)N)OC)cc(c1OC)OC

InChI 1/C17H22N2O4/c1-20-14-6-5-11(7-13(14)18)10-19-12-8-15(21-2)17(23-4)16(9-12)22-3/h5-9,19H,10,18H2,1-4H3

InChI_3D 1S/C17H22N2O4/c1-20-14-6-5-11(7-13(14)18)10-19-12-8-15(21-2)17(23-4)16(9-12)22-3/h5-9,19H,10,18H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,17,6,8,7,9,10,11,12,18,19,20,21,22,23/E:(2,3)(8,9)(15,16)(21,22)/rA:45nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4s5;s2d7;s4;d5;d10s11;;;;;s6;s7;s8s17;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.7306,-1.9975,0;.8631,-3.5,0;;.8675,1.5027,0;.866,-2.5,0;0,2.0104,0;2.6012,-2.5001,0;1.7337,-4.0026,0;2.6071,-3.5052,0;-.866,3.5104,0;3.4627,-.9975,0;2.5952,-5.5052,0;4.3391,-3.5052,0;0,-1,0;1.735,2.0001,0;0,-2,0;0,3.0104,0;3.4657,-1.9975,0;1.7307,-5.0026,0;3.4731,-4.0052,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7299,-1.4975,0;.4297,-3.7494,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.9628,-.999,0;3.9627,-.996,0;3.4613,-.4975,0;2.8465,-5.0729,0;2.344,-5.9374,0;3.0275,-5.7565,0;4.0891,-3.0722,0;4.5891,-3.9382,0;4.7721,-3.2552,0;.5,-1,0;-.5,-1,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,-2.25,0;

Duplicates CHEMBL5189047

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189047.sdf

Formula	C₁₇H₂₂N₂O₄
MW	318.37
InChIKey	MNSQQVNIZUMNBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.5695
PSA	74.97
MR	90.6071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.79669
PM7_Total_Energy_ev	-3936.92551
PM7_Electronic_Energy_ev	-28501.05208
PM7_Dipole_Debye	5.13654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.897
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	358.96
PM7_COSMO_Volue_cubic_ang	384.48
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	7.897
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-3.961
PM7_Electronigativity_ev	3.961
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	1.9930793953252033
OPENEYE_Name	~{N}-[(3-amino-4-methoxy-phenyl)methyl]-3,4,5-trimethoxy-aniline
SMILES	c1cc(c(cc1CNc2cc(c(c(c2)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(NCc2ccc(c(c2)N)OC)cc(c1OC)OC
InChI	1/C17H22N2O4/c1-20-14-6-5-11(7-13(14)18)10-19-12-8-15(21-2)17(23-4)16(9-12)22-3/h5-9,19H,10,18H2,1-4H3
InChI_3D	1S/C17H22N2O4/c1-20-14-6-5-11(7-13(14)18)10-19-12-8-15(21-2)17(23-4)16(9-12)22-3/h5-9,19H,10,18H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,17,6,8,7,9,10,11,12,18,19,20,21,22,23/E:(2,3)(8,9)(15,16)(21,22)/rA:45nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4s5;s2d7;s4;d5;d10s11;;;;;s6;s7;s8s17;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.7306,-1.9975,0;.8631,-3.5,0;;.8675,1.5027,0;.866,-2.5,0;0,2.0104,0;2.6012,-2.5001,0;1.7337,-4.0026,0;2.6071,-3.5052,0;-.866,3.5104,0;3.4627,-.9975,0;2.5952,-5.5052,0;4.3391,-3.5052,0;0,-1,0;1.735,2.0001,0;0,-2,0;0,3.0104,0;3.4657,-1.9975,0;1.7307,-5.0026,0;3.4731,-4.0052,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7299,-1.4975,0;.4297,-3.7494,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.9628,-.999,0;3.9627,-.996,0;3.4613,-.4975,0;2.8465,-5.0729,0;2.344,-5.9374,0;3.0275,-5.7565,0;4.0891,-3.0722,0;4.5891,-3.9382,0;4.7721,-3.2552,0;.5,-1,0;-.5,-1,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,-2.25,0;
Duplicates	CHEMBL5189047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189047.sdf