CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198727 (2541655)

Formula C₂₀H₁₉N₃O₄

MW 365.39

InChIKey JXHFPJDCIRHQDM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 3.9037

PSA 85.95

MR 100.898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.98478

PM7_Total_Energy_ev -4448.82739

PM7_Electronic_Energy_ev -32197.51449

PM7_Dipole_Debye 4.71436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 398.04

PM7_COSMO_Volue_cubic_ang 423.88

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.111

PM7_Global_Hardness_ev 3.5555

PM7_Global_Softness_ev 0.28125439459991564

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.888875

PM7_Electrophilicity_ev 3.1936422795668684

OPENEYE_Name ~{N}-[(~{E})-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-phenyl-isoxazole-3-carboxamide

SMILES c1ccc(cc1)c2cc(no2)C(=O)NN=C(c3ccc(c(c3)OC)OC)C

Canonical_SMILES COc1cc(ccc1OC)/C(=N/NC(=O)c1noc(c1)c1ccccc1)/C

InChI 1/C20H19N3O4/c1-13(15-9-10-17(25-2)19(11-15)26-3)21-22-20(24)16-12-18(27-23-16)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H19N3O4/c1-13(15-9-10-17(25-2)19(11-15)26-3)21-22-20(24)16-12-18(27-23-16)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,24)/b21-13+

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,16,10,11,15,12,14,13,17,22,23,21,24,26,27,25/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;d9s10;s9;s11;s15;s16;;;d15;w16;s17s22;d17;s14s21;s12s19;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;4.3447,-3.1362,0;4.928,-3.9485,0;5.7512,-2.1201,0;;-1.2577,1.2604,0;4.7512,-2.2225,0;5.928,-3.8461,0;6.3446,-2.9314,0;-.3065,.9518,0;1.0015,0,0;4.1644,-1.4128,0;1.5883,-.8097,0;4.5723,-.4997,0;6.0993,-5.5696,0;7.9251,-3.6401,0;1.3133,.9518,0;3.1698,-1.5161,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;6.5112,-4.6584,0;7.3394,-2.8295,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.8473,-3.1871,0;4.7227,-4.4044,0;5.9544,-1.6633,0;-.2944,-.4041,0;5.0288,-.7037,0;4.1157,-.2958,0;4.7762,-.0432,0;5.6437,-5.3637,0;6.555,-5.7756,0;5.8934,-6.0253,0;7.5198,-3.9329,0;8.3303,-3.3472,0;8.2179,-4.0453,0;2.7869,-.2499,0;

Duplicates CHEMBL5198727

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198727.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198727.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198727.sdf

Formula	C₂₀H₁₉N₃O₄
MW	365.39
InChIKey	JXHFPJDCIRHQDM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	3.9037
PSA	85.95
MR	100.898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.98478
PM7_Total_Energy_ev	-4448.82739
PM7_Electronic_Energy_ev	-32197.51449
PM7_Dipole_Debye	4.71436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	398.04
PM7_COSMO_Volue_cubic_ang	423.88
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.111
PM7_Global_Hardness_ev	3.5555
PM7_Global_Softness_ev	0.28125439459991564
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.888875
PM7_Electrophilicity_ev	3.1936422795668684
OPENEYE_Name	~{N}-[(~{E})-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-phenyl-isoxazole-3-carboxamide
SMILES	c1ccc(cc1)c2cc(no2)C(=O)NN=C(c3ccc(c(c3)OC)OC)C
Canonical_SMILES	COc1cc(ccc1OC)/C(=N/NC(=O)c1noc(c1)c1ccccc1)/C
InChI	1/C20H19N3O4/c1-13(15-9-10-17(25-2)19(11-15)26-3)21-22-20(24)16-12-18(27-23-16)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H19N3O4/c1-13(15-9-10-17(25-2)19(11-15)26-3)21-22-20(24)16-12-18(27-23-16)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,24)/b21-13+
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,16,10,11,15,12,14,13,17,22,23,21,24,26,27,25/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;d9s10;s9;s11;s15;s16;;;d15;w16;s17s22;d17;s14s21;s12s19;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;4.3447,-3.1362,0;4.928,-3.9485,0;5.7512,-2.1201,0;;-1.2577,1.2604,0;4.7512,-2.2225,0;5.928,-3.8461,0;6.3446,-2.9314,0;-.3065,.9518,0;1.0015,0,0;4.1644,-1.4128,0;1.5883,-.8097,0;4.5723,-.4997,0;6.0993,-5.5696,0;7.9251,-3.6401,0;1.3133,.9518,0;3.1698,-1.5161,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;6.5112,-4.6584,0;7.3394,-2.8295,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.8473,-3.1871,0;4.7227,-4.4044,0;5.9544,-1.6633,0;-.2944,-.4041,0;5.0288,-.7037,0;4.1157,-.2958,0;4.7762,-.0432,0;5.6437,-5.3637,0;6.555,-5.7756,0;5.8934,-6.0253,0;7.5198,-3.9329,0;8.3303,-3.3472,0;8.2179,-4.0453,0;2.7869,-.2499,0;
Duplicates	CHEMBL5198727
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198727.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198727.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198727.sdf