CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189566 (2531656)

Formula C₂₃H₂₀N₄O₄

MW 416.44

InChIKey FXHULYSZTRWMRO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.2752

PSA 106.35

MR 113.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.21209

PM7_Total_Energy_ev -5017.80807

PM7_Electronic_Energy_ev -38647.38472

PM7_Dipole_Debye 3.6093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 440.47

PM7_COSMO_Volue_cubic_ang 481.88

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 3.6825285175017157

OPENEYE_Name ~{N}'-[3-[(3,5-dimethylisoxazol-4-yl)methoxy]benzoyl]quinoline-2-carbohydrazide

SMILES c1ccc2c(c1)ccc(n2)C(=O)NNC(=O)c3cccc(c3)OCc4c(noc4C)C

Canonical_SMILES O=C(c1cccc(c1)OCc1c(C)noc1C)NNC(=O)c1ccc2c(n1)cccc2

InChI 1/C23H20N4O4/c1-14-19(15(2)31-27-14)13-30-18-8-5-7-17(12-18)22(28)25-26-23(29)21-11-10-16-6-3-4-9-20(16)24-21/h3-12H,13H2,1-2H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C23H20N4O4/c1-14-19(15(2)31-27-14)13-30-18-8-5-7-17(12-18)22(28)25-26-23(29)21-11-10-16-6-3-4-9-20(16)24-21/h3-12H,13H2,1-2H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:21,22,1,2,3,4,6,8,7,5,9,10,23,17,18,11,12,15,13,14,16,19,20,24,26,27,25,28,29,31,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;s3;d5;;d4s5;s6d10;;d7s11;d8s10;s9;s13;d13;s12;s16;s17;s18;s13;s14d16;d17;s19;s20s26;d19;d20;s18s25;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:;0,1.0089,0;9.5525,1.4665,0;.8707,-.4993,0;2.6039,-.5053,0;8.6816,.9749,0;.8707,1.5185,0;9.5593,2.4717,0;3.4805,-.0073,0;7.8244,2.4835,0;1.7371,0,0;7.8175,1.4783,0;10.4409,4.9735,0;1.7414,1.0089,0;8.6953,2.9853,0;3.4848,1.0014,0;11.3535,4.5611,0;10.5534,5.9671,0;6.9489,.9829,0;4.3535,1.4968,0;11.5549,3.5816,0;9.8137,6.6399,0;9.5715,4.4794,0;2.6125,1.5125,0;12.0296,5.3001,0;6.0855,1.4875,0;5.2168,.9922,0;6.9435,-.0171,0;4.3588,2.4968,0;11.5324,6.1731,0;8.7021,3.9853,0;-.4326,-.2506,0;-.4338,1.2576,0;9.9834,1.213,0;.8712,-.9993,0;2.6011,-1.0053,0;8.6782,.4749,0;.8707,2.0185,0;9.9947,2.7175,0;3.9121,-.2597,0;7.3923,2.7351,0;12.0447,3.6823,0;11.0651,3.4809,0;11.6556,3.0919,0;9.4772,6.2701,0;10.1501,7.0098,0;9.4438,6.9764,0;9.3244,4.9141,0;9.8185,4.0447,0;6.0882,1.9875,0;5.2142,.4922,0;

Duplicates CHEMBL5189566

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189566.sdf

Formula	C₂₃H₂₀N₄O₄
MW	416.44
InChIKey	FXHULYSZTRWMRO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.2752
PSA	106.35
MR	113.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.21209
PM7_Total_Energy_ev	-5017.80807
PM7_Electronic_Energy_ev	-38647.38472
PM7_Dipole_Debye	3.6093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	440.47
PM7_COSMO_Volue_cubic_ang	481.88
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	3.6825285175017157
OPENEYE_Name	~{N}'-[3-[(3,5-dimethylisoxazol-4-yl)methoxy]benzoyl]quinoline-2-carbohydrazide
SMILES	c1ccc2c(c1)ccc(n2)C(=O)NNC(=O)c3cccc(c3)OCc4c(noc4C)C
Canonical_SMILES	O=C(c1cccc(c1)OCc1c(C)noc1C)NNC(=O)c1ccc2c(n1)cccc2
InChI	1/C23H20N4O4/c1-14-19(15(2)31-27-14)13-30-18-8-5-7-17(12-18)22(28)25-26-23(29)21-11-10-16-6-3-4-9-20(16)24-21/h3-12H,13H2,1-2H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C23H20N4O4/c1-14-19(15(2)31-27-14)13-30-18-8-5-7-17(12-18)22(28)25-26-23(29)21-11-10-16-6-3-4-9-20(16)24-21/h3-12H,13H2,1-2H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:21,22,1,2,3,4,6,8,7,5,9,10,23,17,18,11,12,15,13,14,16,19,20,24,26,27,25,28,29,31,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;s3;d5;;d4s5;s6d10;;d7s11;d8s10;s9;s13;d13;s12;s16;s17;s18;s13;s14d16;d17;s19;s20s26;d19;d20;s18s25;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:;0,1.0089,0;9.5525,1.4665,0;.8707,-.4993,0;2.6039,-.5053,0;8.6816,.9749,0;.8707,1.5185,0;9.5593,2.4717,0;3.4805,-.0073,0;7.8244,2.4835,0;1.7371,0,0;7.8175,1.4783,0;10.4409,4.9735,0;1.7414,1.0089,0;8.6953,2.9853,0;3.4848,1.0014,0;11.3535,4.5611,0;10.5534,5.9671,0;6.9489,.9829,0;4.3535,1.4968,0;11.5549,3.5816,0;9.8137,6.6399,0;9.5715,4.4794,0;2.6125,1.5125,0;12.0296,5.3001,0;6.0855,1.4875,0;5.2168,.9922,0;6.9435,-.0171,0;4.3588,2.4968,0;11.5324,6.1731,0;8.7021,3.9853,0;-.4326,-.2506,0;-.4338,1.2576,0;9.9834,1.213,0;.8712,-.9993,0;2.6011,-1.0053,0;8.6782,.4749,0;.8707,2.0185,0;9.9947,2.7175,0;3.9121,-.2597,0;7.3923,2.7351,0;12.0447,3.6823,0;11.0651,3.4809,0;11.6556,3.0919,0;9.4772,6.2701,0;10.1501,7.0098,0;9.4438,6.9764,0;9.3244,4.9141,0;9.8185,4.0447,0;6.0882,1.9875,0;5.2142,.4922,0;
Duplicates	CHEMBL5189566
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189566.sdf