CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186206 (2528034)

Formula C₂₅H₂₈N₆O₄

MW 476.53

InChIKey NZADVEIGDKAMHR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 4.2522

PSA 114.63

MR 132.409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.67448

PM7_Total_Energy_ev -5743.16076

PM7_Electronic_Energy_ev -53815.82487

PM7_Dipole_Debye 4.76367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 468.82

PM7_COSMO_Volue_cubic_ang 574.41

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.031

PM7_Global_Hardness_ev 3.5155

PM7_Global_Softness_ev 0.2844545583842981

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -0.878875

PM7_Electrophilicity_ev 3.2871648769734034

OPENEYE_Name 5-(3,5-dimethoxy-~{N}-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)pentanehydroxamic acid

SMILES c1cc(cc2c1ncc(n2)c3cnn(c3)C)N(c4cc(cc(c4)OC)OC)CCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCN(c1ccc2c(c1)nc(cn2)c1cnn(c1)C)c1cc(OC)cc(c1)OC

InChI 1/C25H28N6O4/c1-30-16-17(14-27-30)24-15-26-22-8-7-18(12-23(22)28-24)31(9-5-4-6-25(32)29-33)19-10-20(34-2)13-21(11-19)35-3/h7-8,10-16,33H,4-6,9H2,1-3H3,(H,29,32)/f/h29H

InChI_3D 1S/C25H28N6O4/c1-30-16-17(14-27-30)24-15-26-22-8-7-18(12-23(22)28-24)31(9-5-4-6-25(32)29-33)19-10-20(34-2)13-21(11-19)35-3/h7-8,10-16,33H,4-6,9H2,1-3H3,(H,29,32)

AuxInfo 1/1/N:19,20,21,23,24,22,2,1,25,4,5,3,6,7,8,9,10,13,14,15,16,11,12,17,18,26,27,28,30,29,31,32,33,34,35/E:(2,3)(10,11)(20,21)(34,35)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;s18;s22;s23;s24;s8d11;d7;d12s17;s9s19s27;s18;s13s14s25;d18;s30;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s33;/rC:.8679,.5078,0;;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;4.4465,-2.4979,0;3.4735,.0022,0;5.2563,-1.0976,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;-5.199,.9869,0;6.9217,-1.7367,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;-4.3323,.4881,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-1.732,-1.0082,0;2.6012,.5067,0;5.424,-2.7107,0;2.6038,-1.5046,0;5.9272,-1.8412,0;-6.0643,.4857,0;-.8653,-1.5069,0;-5.2004,1.9869,0;-6.931,.9845,0;-2.5971,-5.2582,0;.8796,-5.2647,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;4.0743,-2.8318,0;3.9064,.2523,0;5.3603,-.6085,0;6.8695,-1.2395,0;6.974,-2.234,0;7.419,-1.6845,0;-3.2118,-4.3242,0;-3.7131,-5.1895,0;-3.8951,-4.5062,0;1.4956,-4.3317,0;1.9956,-5.1978,0;2.1787,-4.5147,0;-4.0829,.9215,0;-4.5816,.0548,0;-3.2161,.4227,0;-3.7149,-.444,0;-2.3494,-.076,0;-2.8482,-.9428,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-6.0636,-.0143,0;-7.3637,.7338,0;

Duplicates CHEMBL5186206

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186206.sdf

Formula	C₂₅H₂₈N₆O₄
MW	476.53
InChIKey	NZADVEIGDKAMHR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	4.2522
PSA	114.63
MR	132.409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.67448
PM7_Total_Energy_ev	-5743.16076
PM7_Electronic_Energy_ev	-53815.82487
PM7_Dipole_Debye	4.76367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	468.82
PM7_COSMO_Volue_cubic_ang	574.41
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.031
PM7_Global_Hardness_ev	3.5155
PM7_Global_Softness_ev	0.2844545583842981
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-0.878875
PM7_Electrophilicity_ev	3.2871648769734034
OPENEYE_Name	5-(3,5-dimethoxy-~{N}-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)pentanehydroxamic acid
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)C)N(c4cc(cc(c4)OC)OC)CCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCN(c1ccc2c(c1)nc(cn2)c1cnn(c1)C)c1cc(OC)cc(c1)OC
InChI	1/C25H28N6O4/c1-30-16-17(14-27-30)24-15-26-22-8-7-18(12-23(22)28-24)31(9-5-4-6-25(32)29-33)19-10-20(34-2)13-21(11-19)35-3/h7-8,10-16,33H,4-6,9H2,1-3H3,(H,29,32)/f/h29H
InChI_3D	1S/C25H28N6O4/c1-30-16-17(14-27-30)24-15-26-22-8-7-18(12-23(22)28-24)31(9-5-4-6-25(32)29-33)19-10-20(34-2)13-21(11-19)35-3/h7-8,10-16,33H,4-6,9H2,1-3H3,(H,29,32)
AuxInfo	1/1/N:19,20,21,23,24,22,2,1,25,4,5,3,6,7,8,9,10,13,14,15,16,11,12,17,18,26,27,28,30,29,31,32,33,34,35/E:(2,3)(10,11)(20,21)(34,35)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;s18;s22;s23;s24;s8d11;d7;d12s17;s9s19s27;s18;s13s14s25;d18;s30;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s33;/rC:.8679,.5078,0;;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;4.4465,-2.4979,0;3.4735,.0022,0;5.2563,-1.0976,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;-5.199,.9869,0;6.9217,-1.7367,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;-4.3323,.4881,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-1.732,-1.0082,0;2.6012,.5067,0;5.424,-2.7107,0;2.6038,-1.5046,0;5.9272,-1.8412,0;-6.0643,.4857,0;-.8653,-1.5069,0;-5.2004,1.9869,0;-6.931,.9845,0;-2.5971,-5.2582,0;.8796,-5.2647,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;4.0743,-2.8318,0;3.9064,.2523,0;5.3603,-.6085,0;6.8695,-1.2395,0;6.974,-2.234,0;7.419,-1.6845,0;-3.2118,-4.3242,0;-3.7131,-5.1895,0;-3.8951,-4.5062,0;1.4956,-4.3317,0;1.9956,-5.1978,0;2.1787,-4.5147,0;-4.0829,.9215,0;-4.5816,.0548,0;-3.2161,.4227,0;-3.7149,-.444,0;-2.3494,-.076,0;-2.8482,-.9428,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-6.0636,-.0143,0;-7.3637,.7338,0;
Duplicates	CHEMBL5186206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186206.sdf