CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189321 (2531385)

Formula C₂₂H₂₅N₇O₄

MW 451.48

InChIKey FCIAWMPGAVAUAC-OPWVBBQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.74

logP 3.8369

PSA 154.21

MR 120.198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.21565

PM7_Total_Energy_ev -5520.70667

PM7_Electronic_Energy_ev -51146.9555

PM7_Dipole_Debye 5.03665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 422.87

PM7_COSMO_Volue_cubic_ang 530.63

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 2.8632781908702962

OPENEYE_Name 6-[[6-[[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-pyridyl]oxy]hexanehydroxamic acid

SMILES c1cc(nc(c1)OCCCCCC(=O)NO)Cn2c3c(cn2)c(nc(n3)N)c4ccc(o4)C

Canonical_SMILES ONC(=O)CCCCCOc1cccc(n1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C

InChI 1/C22H25N7O4/c1-14-9-10-17(33-14)20-16-12-24-29(21(16)27-22(23)26-20)13-15-6-5-8-19(25-15)32-11-4-2-3-7-18(30)28-31/h5-6,8-10,12,31H,2-4,7,11,13H2,1H3,(H,28,30)(H2,23,26,27)/f/h28H,23H2

InChI_3D 1S/C22H25N7O4/c1-14-9-10-17(33-14)20-16-12-24-29(21(16)27-22(23)26-20)13-15-6-5-8-19(25-15)32-11-4-2-3-7-18(30)28-31/h5-6,8-10,12,31H,2-4,7,11,13H2,1H3,(H,28,30)(H2,23,26,27)

AuxInfo 1/1/N:16,20,19,21,1,3,18,5,4,2,22,6,17,11,10,7,9,15,13,8,12,14,28,23,25,24,26,29,27,30,32,33,31/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;;s6;d7;d2s8;s3;d4;s7;d5;;;s11;s10;s15;s18;s19;s20;s21;d6;s8d14;d10s13;d12s14;s12s17s23;s14;s15;d15;s9s11;s29;s13s22;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;s28;s29;s32;/rC:2.0778,-5.4245,0;-.8107,1.5853,0;1.7689,-4.4734,0;-.5017,2.5379,0;3.0548,-5.6382,0;1.8258,-.1969,0;.868,-.5079,0;;0,1,0;2.4437,-3.7284,0;.4999,2.5407,0;.868,-1.515,0;3.7296,-4.8932,0;-.868,-1.5137,0;8.7477,-.6721,0;1.0862,3.3508,0;2.1348,-2.7774,0;8.0742,-1.4112,0;7.4007,-2.1504,0;6.7271,-2.8895,0;6.0536,-3.6287,0;5.38,-4.3678,0;2.4178,-1.0115,0;-.868,-.5079,0;3.4275,-3.9346,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;8.4444,.2808,0;9.7246,-.8858,0;.8111,1.5856,0;9.1179,1.02,0;4.7065,-5.107,0;1.7422,-5.7951,0;-1.286,1.43,0;1.28,-4.3687,0;-.7962,2.9419,0;3.2072,-6.1144,0;1.9803,.2786,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;1.6592,-2.9319,0;2.6103,-2.6229,0;8.4438,-1.748,0;7.7046,-1.0744,0;7.7702,-2.4871,0;7.0311,-1.8136,0;7.0967,-3.2263,0;6.3576,-2.5528,0;6.4232,-3.9654,0;5.684,-3.2919,0;5.7496,-4.7046,0;5.0105,-4.0311,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;7.9559,.3877,0;8.9663,1.4964,0;

Duplicates CHEMBL5189321

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189321.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189321.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189321.sdf

Formula	C₂₂H₂₅N₇O₄
MW	451.48
InChIKey	FCIAWMPGAVAUAC-OPWVBBQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.74
logP	3.8369
PSA	154.21
MR	120.198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.21565
PM7_Total_Energy_ev	-5520.70667
PM7_Electronic_Energy_ev	-51146.9555
PM7_Dipole_Debye	5.03665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	422.87
PM7_COSMO_Volue_cubic_ang	530.63
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	2.8632781908702962
OPENEYE_Name	6-[[6-[[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-pyridyl]oxy]hexanehydroxamic acid
SMILES	c1cc(nc(c1)OCCCCCC(=O)NO)Cn2c3c(cn2)c(nc(n3)N)c4ccc(o4)C
Canonical_SMILES	ONC(=O)CCCCCOc1cccc(n1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C
InChI	1/C22H25N7O4/c1-14-9-10-17(33-14)20-16-12-24-29(21(16)27-22(23)26-20)13-15-6-5-8-19(25-15)32-11-4-2-3-7-18(30)28-31/h5-6,8-10,12,31H,2-4,7,11,13H2,1H3,(H,28,30)(H2,23,26,27)/f/h28H,23H2
InChI_3D	1S/C22H25N7O4/c1-14-9-10-17(33-14)20-16-12-24-29(21(16)27-22(23)26-20)13-15-6-5-8-19(25-15)32-11-4-2-3-7-18(30)28-31/h5-6,8-10,12,31H,2-4,7,11,13H2,1H3,(H,28,30)(H2,23,26,27)
AuxInfo	1/1/N:16,20,19,21,1,3,18,5,4,2,22,6,17,11,10,7,9,15,13,8,12,14,28,23,25,24,26,29,27,30,32,33,31/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;;s6;d7;d2s8;s3;d4;s7;d5;;;s11;s10;s15;s18;s19;s20;s21;d6;s8d14;d10s13;d12s14;s12s17s23;s14;s15;d15;s9s11;s29;s13s22;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;s28;s29;s32;/rC:2.0778,-5.4245,0;-.8107,1.5853,0;1.7689,-4.4734,0;-.5017,2.5379,0;3.0548,-5.6382,0;1.8258,-.1969,0;.868,-.5079,0;;0,1,0;2.4437,-3.7284,0;.4999,2.5407,0;.868,-1.515,0;3.7296,-4.8932,0;-.868,-1.5137,0;8.7477,-.6721,0;1.0862,3.3508,0;2.1348,-2.7774,0;8.0742,-1.4112,0;7.4007,-2.1504,0;6.7271,-2.8895,0;6.0536,-3.6287,0;5.38,-4.3678,0;2.4178,-1.0115,0;-.868,-.5079,0;3.4275,-3.9346,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;8.4444,.2808,0;9.7246,-.8858,0;.8111,1.5856,0;9.1179,1.02,0;4.7065,-5.107,0;1.7422,-5.7951,0;-1.286,1.43,0;1.28,-4.3687,0;-.7962,2.9419,0;3.2072,-6.1144,0;1.9803,.2786,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;1.6592,-2.9319,0;2.6103,-2.6229,0;8.4438,-1.748,0;7.7046,-1.0744,0;7.7702,-2.4871,0;7.0311,-1.8136,0;7.0967,-3.2263,0;6.3576,-2.5528,0;6.4232,-3.9654,0;5.684,-3.2919,0;5.7496,-4.7046,0;5.0105,-4.0311,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;7.9559,.3877,0;8.9663,1.4964,0;
Duplicates	CHEMBL5189321
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189321.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189321.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189321.sdf