CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190419 (2532641)

Formula C₂₀H₁₉N₃O₃

MW 349.39

InChIKey JJNZPLZCDDZOAJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.2165

PSA 65.38

MR 96.1702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.87297

PM7_Total_Energy_ev -4155.91198

PM7_Electronic_Energy_ev -33494.84381

PM7_Dipole_Debye 9.56366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 352.21

PM7_COSMO_Volue_cubic_ang 414.62

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.727038754506338

OPENEYE_Name ~{N}-[(1~{R})-2-imidazol-1-yl-1-phenyl-ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

SMILES c1ccc(cc1)C(Cn2ccnc2)NC(=O)c3cccc4c3OCCO4

Canonical_SMILES O=C(c1cccc2c1OCCO2)N[C@H](c1ccccc1)Cn1cncc1

InChI 1/C20H19N3O3/c24-20(16-7-4-8-18-19(16)26-12-11-25-18)22-17(13-23-10-9-21-14-23)15-5-2-1-3-6-15/h1-10,14,17H,11-13H2,(H,22,24)/f/h22H

InChI_3D 1S/C20H19N3O3/c24-20(16-7-4-8-18-19(16)26-12-11-25-18)22-17(13-23-10-9-21-14-23)15-5-2-1-3-6-15/h1-10,14,17H,11-13H2,(H,22,24)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,17,18,19,11,13,12,20,14,15,16,21,23,22,24,25,26/E:(2,3)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s5;d6s7;d8;d12s14;s12;;s17;;s13s19;s9d11;s10s11s19;s16s20;d16;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s23;/rC:4.258,3.5483,0;3.7619,2.6801,0;3.7592,4.4151,0;-3.5082,5.2709,0;-2.5025,5.2721,0;2.7567,2.6786,0;2.754,4.4135,0;-4.015,4.4024,0;;-.3065,.9519,0;1.3131,.9519,0;-2.0037,4.4048,0;2.2476,3.5453,0;-3.5061,3.5351,0;-2.5004,3.535,0;-1.0037,4.4063,0;-3.5062,1.7974,0;-2.5005,1.7973,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-.5024,3.5411,0;-.505,5.2731,0;-4.0118,2.6691,0;-2.0005,2.6689,0;4.758,3.5491,0;4.0132,2.2478,0;4.0092,4.8481,0;-3.7575,5.7043,0;-2.2524,5.7051,0;2.5086,2.2444,0;2.5046,4.8469,0;-4.515,4.4018,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-3.9759,1.6258,0;-3.4191,1.305,0;-2.5869,1.3048,0;-2.0304,1.6271,0;.9992,2.5434,0;-.0008,2.5418,0;.4969,4.0426,0;-.7517,3.1077,0;

Duplicates CHEMBL5190419

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190419.sdf

Formula	C₂₀H₁₉N₃O₃
MW	349.39
InChIKey	JJNZPLZCDDZOAJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.2165
PSA	65.38
MR	96.1702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.87297
PM7_Total_Energy_ev	-4155.91198
PM7_Electronic_Energy_ev	-33494.84381
PM7_Dipole_Debye	9.56366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	352.21
PM7_COSMO_Volue_cubic_ang	414.62
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.727038754506338
OPENEYE_Name	~{N}-[(1~{R})-2-imidazol-1-yl-1-phenyl-ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1ccc(cc1)C(Cn2ccnc2)NC(=O)c3cccc4c3OCCO4
Canonical_SMILES	O=C(c1cccc2c1OCCO2)N[C@H](c1ccccc1)Cn1cncc1
InChI	1/C20H19N3O3/c24-20(16-7-4-8-18-19(16)26-12-11-25-18)22-17(13-23-10-9-21-14-23)15-5-2-1-3-6-15/h1-10,14,17H,11-13H2,(H,22,24)/f/h22H
InChI_3D	1S/C20H19N3O3/c24-20(16-7-4-8-18-19(16)26-12-11-25-18)22-17(13-23-10-9-21-14-23)15-5-2-1-3-6-15/h1-10,14,17H,11-13H2,(H,22,24)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,17,18,19,11,13,12,20,14,15,16,21,23,22,24,25,26/E:(2,3)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s5;d6s7;d8;d12s14;s12;;s17;;s13s19;s9d11;s10s11s19;s16s20;d16;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s23;/rC:4.258,3.5483,0;3.7619,2.6801,0;3.7592,4.4151,0;-3.5082,5.2709,0;-2.5025,5.2721,0;2.7567,2.6786,0;2.754,4.4135,0;-4.015,4.4024,0;;-.3065,.9519,0;1.3131,.9519,0;-2.0037,4.4048,0;2.2476,3.5453,0;-3.5061,3.5351,0;-2.5004,3.535,0;-1.0037,4.4063,0;-3.5062,1.7974,0;-2.5005,1.7973,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-.5024,3.5411,0;-.505,5.2731,0;-4.0118,2.6691,0;-2.0005,2.6689,0;4.758,3.5491,0;4.0132,2.2478,0;4.0092,4.8481,0;-3.7575,5.7043,0;-2.2524,5.7051,0;2.5086,2.2444,0;2.5046,4.8469,0;-4.515,4.4018,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-3.9759,1.6258,0;-3.4191,1.305,0;-2.5869,1.3048,0;-2.0304,1.6271,0;.9992,2.5434,0;-.0008,2.5418,0;.4969,4.0426,0;-.7517,3.1077,0;
Duplicates	CHEMBL5190419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190419.sdf