CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194096_p0 (2536668)

Formula C₂₆H₂₆N₄O₄

MW 458.52

InChIKey TZYMKWFTPNQPJU-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 3.728

PSA 110.77

MR 138.457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.88225

PM7_Total_Energy_ev -5470.65772

PM7_Electronic_Energy_ev -45603.09365

PM7_Dipole_Debye 6.47989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 481.48

PM7_COSMO_Volue_cubic_ang 537.04

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 2.9514627394384676

OPENEYE_Name ~{N}-(4-acetamidophenyl)-3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]benzamide

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)NC(=O)C)C(=O)N4CCNCC4

Canonical_SMILES Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CCNCC1)C(=O)Nc1ccc(cc1)NC(=O)C

InChI 1/C26H26N4O4/c1-17(31)28-22-6-8-23(9-7-22)29-25(33)21-14-20(15-24(32)16-21)18-2-4-19(5-3-18)26(34)30-12-10-27-11-13-30/h2-9,14-16,27,32H,10-13H2,1H3,(H,28,31)(H,29,33)/f/h28-29H

InChI_3D 1S/C26H26N4O4/c1-17(31)28-22-6-8-23(9-7-22)29-25(33)21-14-20(15-24(32)16-21)18-2-4-19(5-3-18)26(34)30-12-10-27-11-13-30/h2-9,14-16,27,32H,10-13H2,1H3,(H,28,31)(H,29,33)

AuxInfo 1/1/N:26,1,2,3,4,7,8,5,6,22,23,24,25,9,10,11,21,12,14,13,15,17,16,18,20,19,27,30,29,28,33,34,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;;s22;s23;s21;s22s23;s19s24s25;s16s20;s17s21;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s29;s30;s34;/rC:4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;10.1877,4.8828,0;9.3158,3.3827,0;11.0568,4.3776,0;10.1849,2.8776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;9.3216,4.3827,0;11.0598,3.3725,0;5.8597,6.4044,0;.8674,2.5126,0;7.5896,4.3878,0;13.4402,2.9906,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;13.4431,3.9906,0;.8674,-.4976,0;.8674,1.5126,0;8.4571,4.8853,0;12.5728,2.4931,0;.0014,3.0126,0;7.5867,3.3878,0;14.3048,2.4881,0;5.8612,7.4044,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.1884,5.3828,0;8.8817,3.1346,0;11.4898,4.6277,0;10.182,2.3776,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;13.9431,3.9891,0;12.9431,3.992,0;13.4446,4.4906,0;.8674,-.9976,0;8.4585,5.3853,0;12.5713,1.9931,0;5.4285,7.6551,0;

Duplicates CHEMBL5194096_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p0.sdf

Formula	C₂₆H₂₆N₄O₄
MW	458.52
InChIKey	TZYMKWFTPNQPJU-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	3.728
PSA	110.77
MR	138.457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.88225
PM7_Total_Energy_ev	-5470.65772
PM7_Electronic_Energy_ev	-45603.09365
PM7_Dipole_Debye	6.47989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	481.48
PM7_COSMO_Volue_cubic_ang	537.04
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	2.9514627394384676
OPENEYE_Name	~{N}-(4-acetamidophenyl)-3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)NC(=O)C)C(=O)N4CCNCC4
Canonical_SMILES	Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CCNCC1)C(=O)Nc1ccc(cc1)NC(=O)C
InChI	1/C26H26N4O4/c1-17(31)28-22-6-8-23(9-7-22)29-25(33)21-14-20(15-24(32)16-21)18-2-4-19(5-3-18)26(34)30-12-10-27-11-13-30/h2-9,14-16,27,32H,10-13H2,1H3,(H,28,31)(H,29,33)/f/h28-29H
InChI_3D	1S/C26H26N4O4/c1-17(31)28-22-6-8-23(9-7-22)29-25(33)21-14-20(15-24(32)16-21)18-2-4-19(5-3-18)26(34)30-12-10-27-11-13-30/h2-9,14-16,27,32H,10-13H2,1H3,(H,28,31)(H,29,33)
AuxInfo	1/1/N:26,1,2,3,4,7,8,5,6,22,23,24,25,9,10,11,21,12,14,13,15,17,16,18,20,19,27,30,29,28,33,34,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;;s22;s23;s21;s22s23;s19s24s25;s16s20;s17s21;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s29;s30;s34;/rC:4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;10.1877,4.8828,0;9.3158,3.3827,0;11.0568,4.3776,0;10.1849,2.8776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;9.3216,4.3827,0;11.0598,3.3725,0;5.8597,6.4044,0;.8674,2.5126,0;7.5896,4.3878,0;13.4402,2.9906,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;13.4431,3.9906,0;.8674,-.4976,0;.8674,1.5126,0;8.4571,4.8853,0;12.5728,2.4931,0;.0014,3.0126,0;7.5867,3.3878,0;14.3048,2.4881,0;5.8612,7.4044,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.1884,5.3828,0;8.8817,3.1346,0;11.4898,4.6277,0;10.182,2.3776,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;13.9431,3.9891,0;12.9431,3.992,0;13.4446,4.4906,0;.8674,-.9976,0;8.4585,5.3853,0;12.5713,1.9931,0;5.4285,7.6551,0;
Duplicates	CHEMBL5194096_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p0.sdf