CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190200 (2532376)

Formula C₂₄H₂₂N₄O₄

MW 430.46

InChIKey SJWRHQSLYNANNC-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

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 3.44

logP 4.5292

PSA 106.35

MR 118.228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.01789

PM7_Total_Energy_ev -5167.73144

PM7_Electronic_Energy_ev -41122.98247

PM7_Dipole_Debye 3.47959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -1.538

PM7_COSMO_Area_square_ang 456.2

PM7_COSMO_Volue_cubic_ang 506.85

PM7_Electron_Affinity_ev 1.538

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 3.6835397844294935

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

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

Canonical_SMILES CCc1noc(c1COc1cccc(c1)C(=O)NNC(=O)c1ccc2c(n1)cccc2)C

InChI 1/C24H22N4O4/c1-3-20-19(15(2)32-28-20)14-31-18-9-6-8-17(13-18)23(29)26-27-24(30)22-12-11-16-7-4-5-10-21(16)25-22/h4-13H,3,14H2,1-2H3,(H,26,29)(H,27,30)/f/h26-27H

InChI_3D 1S/C24H22N4O4/c1-3-20-19(15(2)32-28-20)14-31-18-9-6-8-17(13-18)23(29)26-27-24(30)22-12-11-16-7-4-5-10-21(16)25-22/h4-13H,3,14H2,1-2H3,(H,26,29)(H,27,30)

AuxInfo 1/1/N:22,21,24,1,2,3,4,6,8,7,5,9,10,23,18,11,12,15,13,17,14,16,19,20,25,27,28,26,29,30,32,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;s3;d5;;d4s5;s6d10;;d7s11;d8s10;s9;s13;d13;s12;s16;s18;;s13;s17s22;s14d16;d17;s19;s20s27;d19;d20;s18s26;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s28;/rC:;0,1.0089,0;6.9748,5.9867,0;.8707,-.4993,0;2.6039,-.5053,0;6.1083,5.4875,0;.8707,1.5185,0;7.8434,5.4807,0;3.4805,-.0073,0;6.9701,3.9815,0;1.7371,0,0;6.1015,4.4875,0;8.7017,1.9722,0;1.7414,1.0089,0;7.8454,4.4755,0;3.4848,1.0014,0;9.5089,1.3793,0;7.8913,1.3865,0;5.2328,3.9921,0;4.3535,1.4968,0;6.942,1.7009,0;11.4135,1.9898,0;8.7056,2.9722,0;10.4612,1.6846,0;2.6125,1.5125,0;9.1968,.4277,0;5.2275,2.9921,0;4.3588,2.4968,0;4.3695,4.4967,0;5.2168,.9922,0;8.1922,.4325,0;8.7095,3.9722,0;-.4326,-.2506,0;-.4338,1.2576,0;6.976,6.4867,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6763,5.7392,0;.8707,2.0185,0;8.2766,5.7303,0;3.9121,-.2597,0;6.9667,3.4815,0;7.0991,2.1755,0;6.7848,1.2262,0;6.4673,1.8581,0;11.5661,1.5136,0;11.2609,2.4659,0;11.8896,2.1424,0;9.2056,2.9703,0;8.2056,2.9741,0;10.6138,1.2084,0;10.3086,2.1607,0;5.6592,2.7398,0;3.9271,2.7491,0;

Duplicates CHEMBL5190200

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190200.sdf

Formula	C₂₄H₂₂N₄O₄
MW	430.46
InChIKey	SJWRHQSLYNANNC-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
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	3.44
logP	4.5292
PSA	106.35
MR	118.228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.01789
PM7_Total_Energy_ev	-5167.73144
PM7_Electronic_Energy_ev	-41122.98247
PM7_Dipole_Debye	3.47959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-1.538
PM7_COSMO_Area_square_ang	456.2
PM7_COSMO_Volue_cubic_ang	506.85
PM7_Electron_Affinity_ev	1.538
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	3.6835397844294935
OPENEYE_Name	~{N}'-[3-[(3-ethyl-5-methyl-isoxazol-4-yl)methoxy]benzoyl]quinoline-2-carbohydrazide
SMILES	c1ccc2c(c1)ccc(n2)C(=O)NNC(=O)c3cccc(c3)OCc4c(noc4C)CC
Canonical_SMILES	CCc1noc(c1COc1cccc(c1)C(=O)NNC(=O)c1ccc2c(n1)cccc2)C
InChI	1/C24H22N4O4/c1-3-20-19(15(2)32-28-20)14-31-18-9-6-8-17(13-18)23(29)26-27-24(30)22-12-11-16-7-4-5-10-21(16)25-22/h4-13H,3,14H2,1-2H3,(H,26,29)(H,27,30)/f/h26-27H
InChI_3D	1S/C24H22N4O4/c1-3-20-19(15(2)32-28-20)14-31-18-9-6-8-17(13-18)23(29)26-27-24(30)22-12-11-16-7-4-5-10-21(16)25-22/h4-13H,3,14H2,1-2H3,(H,26,29)(H,27,30)
AuxInfo	1/1/N:22,21,24,1,2,3,4,6,8,7,5,9,10,23,18,11,12,15,13,17,14,16,19,20,25,27,28,26,29,30,32,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;s3;d5;;d4s5;s6d10;;d7s11;d8s10;s9;s13;d13;s12;s16;s18;;s13;s17s22;s14d16;d17;s19;s20s27;d19;d20;s18s26;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s28;/rC:;0,1.0089,0;6.9748,5.9867,0;.8707,-.4993,0;2.6039,-.5053,0;6.1083,5.4875,0;.8707,1.5185,0;7.8434,5.4807,0;3.4805,-.0073,0;6.9701,3.9815,0;1.7371,0,0;6.1015,4.4875,0;8.7017,1.9722,0;1.7414,1.0089,0;7.8454,4.4755,0;3.4848,1.0014,0;9.5089,1.3793,0;7.8913,1.3865,0;5.2328,3.9921,0;4.3535,1.4968,0;6.942,1.7009,0;11.4135,1.9898,0;8.7056,2.9722,0;10.4612,1.6846,0;2.6125,1.5125,0;9.1968,.4277,0;5.2275,2.9921,0;4.3588,2.4968,0;4.3695,4.4967,0;5.2168,.9922,0;8.1922,.4325,0;8.7095,3.9722,0;-.4326,-.2506,0;-.4338,1.2576,0;6.976,6.4867,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6763,5.7392,0;.8707,2.0185,0;8.2766,5.7303,0;3.9121,-.2597,0;6.9667,3.4815,0;7.0991,2.1755,0;6.7848,1.2262,0;6.4673,1.8581,0;11.5661,1.5136,0;11.2609,2.4659,0;11.8896,2.1424,0;9.2056,2.9703,0;8.2056,2.9741,0;10.6138,1.2084,0;10.3086,2.1607,0;5.6592,2.7398,0;3.9271,2.7491,0;
Duplicates	CHEMBL5190200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190200.sdf