CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103582 (3690)

Formula C₁₉H₂₀N₂O₄

MW 340.38

InChIKey NBGTZBKNZLIMFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.94858

PSA 86.73

MR 96.7404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.25904

PM7_Total_Energy_ev -4154.52618

PM7_Electronic_Energy_ev -32411.9051

PM7_Dipole_Debye 7.0926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 353.49

PM7_COSMO_Volue_cubic_ang 422.29

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 2.6165744083035833

OPENEYE_Name (~{E})-3-(3-amino-4-methoxy-phenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

SMILES C(#N)C(=Cc1ccc(c(c1)N)OC)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES N#C/C(=C/c1ccc(c(c1)N)OC)/c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H20N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10H,21H2,1-4H3

InChI_3D 1S/C19H20N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10H,21H2,1-4H3/b14-7-

AuxInfo 1/0/N:16,17,18,19,2,3,14,4,5,6,1,7,8,15,9,10,11,12,13,20,21,22,23,24,25/E:(2,3)(9,10)(17,18)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s4;s3d9;s5;d6;d11s12;s7;s1s8w14;;;;;t1;s9;s10s16;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;/rC:-1.7321,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;-1.7335,-4.0027,0;.0015,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;-3.4656,-3.9976,0;.8719,-5.5001,0;-1.732,-6.0104,0;-2.5981,-.5,0;1.735,2.0001,0;0,3.0104,0;-2.601,-4.5001,0;.869,-4.5001,0;-.866,-5.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.2143,-3.5653,0;-3.7168,-4.4299,0;-3.8978,-3.7463,0;.3719,-5.5016,0;1.3719,-5.4987,0;.8734,-6.0001,0;-1.982,-5.5774,0;-1.482,-6.4434,0;-2.1651,-6.2604,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL103582;CHEMBL105075;CHEMBL554217_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103582.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103582.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103582.sdf

Formula	C₁₉H₂₀N₂O₄
MW	340.38
InChIKey	NBGTZBKNZLIMFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.94858
PSA	86.73
MR	96.7404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.25904
PM7_Total_Energy_ev	-4154.52618
PM7_Electronic_Energy_ev	-32411.9051
PM7_Dipole_Debye	7.0926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	353.49
PM7_COSMO_Volue_cubic_ang	422.29
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	2.6165744083035833
OPENEYE_Name	(~{E})-3-(3-amino-4-methoxy-phenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(c(c1)N)OC)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	N#C/C(=C/c1ccc(c(c1)N)OC)/c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H20N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10H,21H2,1-4H3
InChI_3D	1S/C19H20N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10H,21H2,1-4H3/b14-7-
AuxInfo	1/0/N:16,17,18,19,2,3,14,4,5,6,1,7,8,15,9,10,11,12,13,20,21,22,23,24,25/E:(2,3)(9,10)(17,18)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s4;s3d9;s5;d6;d11s12;s7;s1s8w14;;;;;t1;s9;s10s16;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;/rC:-1.7321,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;-1.7335,-4.0027,0;.0015,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;-3.4656,-3.9976,0;.8719,-5.5001,0;-1.732,-6.0104,0;-2.5981,-.5,0;1.735,2.0001,0;0,3.0104,0;-2.601,-4.5001,0;.869,-4.5001,0;-.866,-5.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.2143,-3.5653,0;-3.7168,-4.4299,0;-3.8978,-3.7463,0;.3719,-5.5016,0;1.3719,-5.4987,0;.8734,-6.0001,0;-1.982,-5.5774,0;-1.482,-6.4434,0;-2.1651,-6.2604,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL103582;CHEMBL105075;CHEMBL554217_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103582.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103582.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103582.sdf