CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198148 (2541055)

Formula C₂₀H₁₉N₃O₃

MW 349.39

InChIKey KZMIFOBAAVCEHV-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 -21.27931

PM7_Total_Energy_ev -4155.99615

PM7_Electronic_Energy_ev -32396.39983

PM7_Dipole_Debye 7.86762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 360.37

PM7_COSMO_Volue_cubic_ang 416.06

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.6259613759981484

OPENEYE_Name ~{N}-[(1~{R})-2-imidazol-1-yl-1-phenyl-ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

SMILES c1ccc(cc1)C(Cn2ccnc2)NC(=O)c3ccc4c(c3)OCCO4

Canonical_SMILES O=C(c1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)Cn1cncc1

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

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

AuxInfo 1/1/N:1,2,3,5,6,4,7,9,10,17,18,8,19,11,13,12,20,14,15,16,21,23,22,24,25,26/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d9;;s4d8;d5s6;s7;s8d14;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;-2.5091,5.2743,0;2.7567,2.6786,0;2.754,4.4135,0;-3.5146,5.2771,0;-2.5038,3.5383,0;;-.3065,.9519,0;1.3131,.9519,0;-2.0037,4.4048,0;2.2476,3.5453,0;-4.0098,4.4019,0;-3.5055,3.5318,0;-1.0037,4.4063,0;-5.5132,3.5306,0;-5.0089,2.6604,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-.5024,3.5411,0;-.505,5.2731,0;-5.0126,4.4051,0;-4.0041,2.6649,0;4.758,3.5491,0;4.0132,2.2478,0;4.0092,4.8481,0;-2.2591,5.7073,0;2.5086,2.2444,0;2.5046,4.8469,0;-3.7659,5.7094,0;-2.2524,3.1061,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-5.8972,3.8508,0;-5.8955,3.2083,0;-5.4783,2.4882,0;-4.9203,2.1683,0;.9992,2.5434,0;-.0008,2.5418,0;.4969,4.0426,0;-.7517,3.1077,0;

Duplicates CHEMBL5198148

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198148.sdf

Formula	C₂₀H₁₉N₃O₃
MW	349.39
InChIKey	KZMIFOBAAVCEHV-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	-21.27931
PM7_Total_Energy_ev	-4155.99615
PM7_Electronic_Energy_ev	-32396.39983
PM7_Dipole_Debye	7.86762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	360.37
PM7_COSMO_Volue_cubic_ang	416.06
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.6259613759981484
OPENEYE_Name	~{N}-[(1~{R})-2-imidazol-1-yl-1-phenyl-ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILES	c1ccc(cc1)C(Cn2ccnc2)NC(=O)c3ccc4c(c3)OCCO4
Canonical_SMILES	O=C(c1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)Cn1cncc1
InChI	1/C20H19N3O3/c24-20(16-6-7-18-19(12-16)26-11-10-25-18)22-17(13-23-9-8-21-14-23)15-4-2-1-3-5-15/h1-9,12,14,17H,10-11,13H2,(H,22,24)/f/h22H
InChI_3D	1S/C20H19N3O3/c24-20(16-6-7-18-19(12-16)26-11-10-25-18)22-17(13-23-9-8-21-14-23)15-4-2-1-3-5-15/h1-9,12,14,17H,10-11,13H2,(H,22,24)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,7,9,10,17,18,8,19,11,13,12,20,14,15,16,21,23,22,24,25,26/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d9;;s4d8;d5s6;s7;s8d14;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;-2.5091,5.2743,0;2.7567,2.6786,0;2.754,4.4135,0;-3.5146,5.2771,0;-2.5038,3.5383,0;;-.3065,.9519,0;1.3131,.9519,0;-2.0037,4.4048,0;2.2476,3.5453,0;-4.0098,4.4019,0;-3.5055,3.5318,0;-1.0037,4.4063,0;-5.5132,3.5306,0;-5.0089,2.6604,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-.5024,3.5411,0;-.505,5.2731,0;-5.0126,4.4051,0;-4.0041,2.6649,0;4.758,3.5491,0;4.0132,2.2478,0;4.0092,4.8481,0;-2.2591,5.7073,0;2.5086,2.2444,0;2.5046,4.8469,0;-3.7659,5.7094,0;-2.2524,3.1061,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-5.8972,3.8508,0;-5.8955,3.2083,0;-5.4783,2.4882,0;-4.9203,2.1683,0;.9992,2.5434,0;-.0008,2.5418,0;.4969,4.0426,0;-.7517,3.1077,0;
Duplicates	CHEMBL5198148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198148.sdf