CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199868 (2542864)

Formula C₂₄H₂₄N₄O₄

MW 432.48

InChIKey MYLCYGXWQFORTO-NVVVNYRMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.5703

PSA 95

MR 128.401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.59509

PM7_Total_Energy_ev -5196.70762

PM7_Electronic_Energy_ev -43773.84353

PM7_Dipole_Debye 2.48083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.886

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 437.41

PM7_COSMO_Volue_cubic_ang 503.92

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 7.886

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 2.5934689770821686

OPENEYE_Name 2-[(2-methoxybenzoyl)amino]-5-[4-(2-pyridyl)piperazin-1-yl]benzoic acid

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)O)N3CCN(CC3)c4ccccn4)OC

Canonical_SMILES COc1ccccc1C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1ccccn1

InChI 1/C24H24N4O4/c1-32-21-7-3-2-6-18(21)23(29)26-20-10-9-17(16-19(20)24(30)31)27-12-14-28(15-13-27)22-8-4-5-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)(H,30,31)/f/h26,30H

InChI_3D 1S/C24H24N4O4/c1-32-21-7-3-2-6-18(21)23(29)26-20-10-9-17(16-19(20)24(30)31)27-12-14-28(15-13-27)22-8-4-5-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)(H,30,31)

AuxInfo 1/1/N:24,1,2,3,4,5,8,9,6,7,11,20,21,22,23,10,14,12,13,15,16,17,18,19,25,28,26,27,29,30,31,32/E:(12,13)(14,15)(30,31)/F:24,1,2,3,4,5,8,9,6,7,11,20,21,22,23,10,14,12,13,15,16,17,18,19,25,28,26,27,29,31,30,32/E:(12,13)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;;s4;d5;s10;s6d10;s7d13;d8s12;d9;s12;s13;;;s20;s21;;d11s17;s14s20s21;s17s22s23;s15s18;d18;d19;s19;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s28;s31;/rC:9.5574,6.4926,0;10.4249,5.9951,0;;-.8675,.4975,0;8.6899,5.9951,0;5.2094,2.9925,0;6.0815,3.4925,0;10.4249,4.9899,0;.8675,.4975,0;4.3464,4.4976,0;-.8675,1.5027,0;8.6899,4.9899,0;5.2184,4.9976,0;4.3463,3.4975,0;6.0904,4.4976,0;9.5574,4.4822,0;.8675,1.5027,0;7.8224,4.4925,0;5.2184,5.9976,0;3.4787,2.0001,0;2.6157,3.505,0;2.6067,1.5001,0;1.7438,3.0051,0;10.4234,2.9822,0;0,2.0104,0;3.4788,3.0001,0;1.735,2.0001,0;6.9578,4.995,0;7.8194,3.4925,0;4.3524,6.4976,0;6.0844,6.4976,0;9.5574,3.4822,0;9.5574,6.9926,0;10.8575,6.2458,0;0,-.5,0;-1.3001,.2469,0;8.2572,6.2458,0;5.2072,2.4925,0;6.513,3.2399,0;10.8586,4.7412,0;1.3001,.2469,0;3.9137,4.7482,0;-1.3012,1.7514,0;3.9712,2.0864,0;3.6487,1.5299,0;2.2958,3.8893,0;2.9389,3.8865,0;2.9277,1.1168,0;2.2857,1.1168,0;1.2508,2.9216,0;1.5751,3.4757,0;10.6734,3.4153,0;10.1734,2.5492,0;10.8564,2.7322,0;6.9593,5.495,0;6.0844,6.9976,0;

Duplicates CHEMBL5199868

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199868.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199868.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199868.sdf

Formula	C₂₄H₂₄N₄O₄
MW	432.48
InChIKey	MYLCYGXWQFORTO-NVVVNYRMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.5703
PSA	95
MR	128.401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.59509
PM7_Total_Energy_ev	-5196.70762
PM7_Electronic_Energy_ev	-43773.84353
PM7_Dipole_Debye	2.48083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.886
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	437.41
PM7_COSMO_Volue_cubic_ang	503.92
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	7.886
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	2.5934689770821686
OPENEYE_Name	2-[(2-methoxybenzoyl)amino]-5-[4-(2-pyridyl)piperazin-1-yl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)O)N3CCN(CC3)c4ccccn4)OC
Canonical_SMILES	COc1ccccc1C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1ccccn1
InChI	1/C24H24N4O4/c1-32-21-7-3-2-6-18(21)23(29)26-20-10-9-17(16-19(20)24(30)31)27-12-14-28(15-13-27)22-8-4-5-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)(H,30,31)/f/h26,30H
InChI_3D	1S/C24H24N4O4/c1-32-21-7-3-2-6-18(21)23(29)26-20-10-9-17(16-19(20)24(30)31)27-12-14-28(15-13-27)22-8-4-5-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)(H,30,31)
AuxInfo	1/1/N:24,1,2,3,4,5,8,9,6,7,11,20,21,22,23,10,14,12,13,15,16,17,18,19,25,28,26,27,29,30,31,32/E:(12,13)(14,15)(30,31)/F:24,1,2,3,4,5,8,9,6,7,11,20,21,22,23,10,14,12,13,15,16,17,18,19,25,28,26,27,29,31,30,32/E:(12,13)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;;s4;d5;s10;s6d10;s7d13;d8s12;d9;s12;s13;;;s20;s21;;d11s17;s14s20s21;s17s22s23;s15s18;d18;d19;s19;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s28;s31;/rC:9.5574,6.4926,0;10.4249,5.9951,0;;-.8675,.4975,0;8.6899,5.9951,0;5.2094,2.9925,0;6.0815,3.4925,0;10.4249,4.9899,0;.8675,.4975,0;4.3464,4.4976,0;-.8675,1.5027,0;8.6899,4.9899,0;5.2184,4.9976,0;4.3463,3.4975,0;6.0904,4.4976,0;9.5574,4.4822,0;.8675,1.5027,0;7.8224,4.4925,0;5.2184,5.9976,0;3.4787,2.0001,0;2.6157,3.505,0;2.6067,1.5001,0;1.7438,3.0051,0;10.4234,2.9822,0;0,2.0104,0;3.4788,3.0001,0;1.735,2.0001,0;6.9578,4.995,0;7.8194,3.4925,0;4.3524,6.4976,0;6.0844,6.4976,0;9.5574,3.4822,0;9.5574,6.9926,0;10.8575,6.2458,0;0,-.5,0;-1.3001,.2469,0;8.2572,6.2458,0;5.2072,2.4925,0;6.513,3.2399,0;10.8586,4.7412,0;1.3001,.2469,0;3.9137,4.7482,0;-1.3012,1.7514,0;3.9712,2.0864,0;3.6487,1.5299,0;2.2958,3.8893,0;2.9389,3.8865,0;2.9277,1.1168,0;2.2857,1.1168,0;1.2508,2.9216,0;1.5751,3.4757,0;10.6734,3.4153,0;10.1734,2.5492,0;10.8564,2.7322,0;6.9593,5.495,0;6.0844,6.9976,0;
Duplicates	CHEMBL5199868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199868.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199868.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199868.sdf