CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193174_t0 (2535646)

Formula C₁₇H₂₀N₂O₆

MW 348.35

InChIKey MPZUUQASBJUZNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.7289

PSA 98.61

MR 93.4442

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.99752

PM7_Total_Energy_ev -4497.28831

PM7_Electronic_Energy_ev -32418.82992

PM7_Dipole_Debye 6.00873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 373.2

PM7_COSMO_Volue_cubic_ang 404.36

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 3.073147401306447

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

SMILES c1cc(c(cc1CNc2cc(c(c(c2)OC)OC)OC)[N+](=O)[O-])OC

Canonical_SMILES COc1cc(NCc2ccc(c(c2)[N](=O)O)OC)cc(c1OC)OC

InChI 1/C17H20N2O6/c1-22-14-6-5-11(7-13(14)19(20)21)10-18-12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9,18H,10H2,1-4H3

InChI_3D 1S/C17H21N2O6/c1-22-14-6-5-11(7-13(14)19(20)21)10-18-12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9,18H,10H2,1-4H3,(H,20,21)

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,17,6,7,8,9,10,11,12,18,19,20,21,22,23,24,25/E:(2,3)(8,9)(15,16)(20,21)(23,24)/CRV:19.5/rA:45nCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;;;;;s6;s7s17;s8;s19;d19;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.7306,-1.9975,0;.8631,-3.5,0;;.866,-2.5,0;.8675,1.5027,0;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;0,-2,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;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;-.433,-2.25,0;

Duplicates CHEMBL5193174_t0;CHEMBL5193174_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193174_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193174_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193174_t0.sdf

Formula	C₁₇H₂₀N₂O₆
MW	348.35
InChIKey	MPZUUQASBJUZNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.7289
PSA	98.61
MR	93.4442
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.99752
PM7_Total_Energy_ev	-4497.28831
PM7_Electronic_Energy_ev	-32418.82992
PM7_Dipole_Debye	6.00873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	373.2
PM7_COSMO_Volue_cubic_ang	404.36
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	3.073147401306447
OPENEYE_Name	3,4,5-trimethoxy-~{N}-[(4-methoxy-3-nitro-phenyl)methyl]aniline
SMILES	c1cc(c(cc1CNc2cc(c(c(c2)OC)OC)OC)[N+](=O)[O-])OC
Canonical_SMILES	COc1cc(NCc2ccc(c(c2)[N](=O)O)OC)cc(c1OC)OC
InChI	1/C17H20N2O6/c1-22-14-6-5-11(7-13(14)19(20)21)10-18-12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9,18H,10H2,1-4H3
InChI_3D	1S/C17H21N2O6/c1-22-14-6-5-11(7-13(14)19(20)21)10-18-12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9,18H,10H2,1-4H3,(H,20,21)
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,17,6,7,8,9,10,11,12,18,19,20,21,22,23,24,25/E:(2,3)(8,9)(15,16)(20,21)(23,24)/CRV:19.5/rA:45nCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;;;;;s6;s7s17;s8;s19;d19;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.7306,-1.9975,0;.8631,-3.5,0;;.866,-2.5,0;.8675,1.5027,0;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;0,-2,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;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;-.433,-2.25,0;
Duplicates	CHEMBL5193174_t0;CHEMBL5193174_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193174_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193174_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193174_t0.sdf