CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188801 (2530797)

Formula C₂₂H₂₅N₇O₄

MW 451.48

InChIKey RQDWUHDIGLJGCG-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 13

Unbranched_Chain 7

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 2

logP 3.9186

PSA 154.21

MR 120.039

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.83784

PM7_Total_Energy_ev -5520.52083

PM7_Electronic_Energy_ev -45351.06651

PM7_Dipole_Debye 2.42544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 478.95

PM7_COSMO_Volue_cubic_ang 530.04

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.2376136247443763

OPENEYE_Name 7-[[6-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-pyridyl]oxy]heptanehydroxamic acid

SMILES c1cc(nc(c1)OCCCCCCC(=O)NO)Cn2c3c(cn2)c(nc(n3)N)c4ccco4

Canonical_SMILES ONC(=O)CCCCCCOc1cccc(n1)Cn1ncc2c1nc(N)nc2c1ccco1

InChI 1/C22H25N7O4/c23-22-26-20(17-8-6-12-32-17)16-13-24-29(21(16)27-22)14-15-7-5-10-19(25-15)33-11-4-2-1-3-9-18(30)28-31/h5-8,10,12-13,31H,1-4,9,11,14H2,(H,28,30)(H2,23,26,27)/f/h28H,23H2

InChI_3D 1S/C22H25N7O4/c23-22-26-20(17-8-6-12-32-17)16-13-24-29(21(16)27-22)14-15-7-5-10-19(25-15)33-11-4-2-1-3-9-18(30)28-31/h5-8,10,12-13,31H,1-4,9,11,14H2,(H,28,30)(H2,23,26,27)

AuxInfo 1/1/N:19,20,18,21,1,2,4,3,17,5,22,7,6,16,11,8,10,15,13,9,12,14,28,23,25,24,26,29,27,30,32,31,33/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1;;d2;s6;d8;d3s9;s4;s8;d5;;;s11;s15;s17;s18;s19;s20;s21;d6;s9d14;d11s13;d12s14;s12s16s23;s14;s15;d15;s7s10;s29;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;s28;s29;s32;/rC:2.0778,-5.4245,0;-.5015,2.5424,0;-.8097,1.5895,0;1.7689,-4.4734,0;3.0548,-5.6382,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;;0,1,0;2.4437,-3.7284,0;.868,-1.515,0;3.7296,-4.8932,0;-.868,-1.5137,0;9.4213,.0671,0;2.1348,-2.7774,0;8.7477,-.6721,0;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;9.1179,1.02,0;10.3982,-.1466,0;.8121,1.5913,0;9.7915,1.7591,0;4.7065,-5.107,0;1.7422,-5.7951,0;-.7955,2.9469,0;-1.2852,1.4349,0;1.28,-4.3687,0;3.2072,-6.1144,0;1.9803,.2786,0;.7915,2.9463,0;1.6592,-2.9319,0;2.6103,-2.6229,0;9.1173,-1.0088,0;8.3782,-.3353,0;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;8.6295,1.1268,0;9.6398,2.2356,0;

Duplicates CHEMBL5188801

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188801.sdf

Formula	C₂₂H₂₅N₇O₄
MW	451.48
InChIKey	RQDWUHDIGLJGCG-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	13
Unbranched_Chain	7
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	2
logP	3.9186
PSA	154.21
MR	120.039
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.83784
PM7_Total_Energy_ev	-5520.52083
PM7_Electronic_Energy_ev	-45351.06651
PM7_Dipole_Debye	2.42544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	478.95
PM7_COSMO_Volue_cubic_ang	530.04
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.2376136247443763
OPENEYE_Name	7-[[6-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-pyridyl]oxy]heptanehydroxamic acid
SMILES	c1cc(nc(c1)OCCCCCCC(=O)NO)Cn2c3c(cn2)c(nc(n3)N)c4ccco4
Canonical_SMILES	ONC(=O)CCCCCCOc1cccc(n1)Cn1ncc2c1nc(N)nc2c1ccco1
InChI	1/C22H25N7O4/c23-22-26-20(17-8-6-12-32-17)16-13-24-29(21(16)27-22)14-15-7-5-10-19(25-15)33-11-4-2-1-3-9-18(30)28-31/h5-8,10,12-13,31H,1-4,9,11,14H2,(H,28,30)(H2,23,26,27)/f/h28H,23H2
InChI_3D	1S/C22H25N7O4/c23-22-26-20(17-8-6-12-32-17)16-13-24-29(21(16)27-22)14-15-7-5-10-19(25-15)33-11-4-2-1-3-9-18(30)28-31/h5-8,10,12-13,31H,1-4,9,11,14H2,(H,28,30)(H2,23,26,27)
AuxInfo	1/1/N:19,20,18,21,1,2,4,3,17,5,22,7,6,16,11,8,10,15,13,9,12,14,28,23,25,24,26,29,27,30,32,31,33/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1;;d2;s6;d8;d3s9;s4;s8;d5;;;s11;s15;s17;s18;s19;s20;s21;d6;s9d14;d11s13;d12s14;s12s16s23;s14;s15;d15;s7s10;s29;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;s28;s29;s32;/rC:2.0778,-5.4245,0;-.5015,2.5424,0;-.8097,1.5895,0;1.7689,-4.4734,0;3.0548,-5.6382,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;;0,1,0;2.4437,-3.7284,0;.868,-1.515,0;3.7296,-4.8932,0;-.868,-1.5137,0;9.4213,.0671,0;2.1348,-2.7774,0;8.7477,-.6721,0;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;9.1179,1.02,0;10.3982,-.1466,0;.8121,1.5913,0;9.7915,1.7591,0;4.7065,-5.107,0;1.7422,-5.7951,0;-.7955,2.9469,0;-1.2852,1.4349,0;1.28,-4.3687,0;3.2072,-6.1144,0;1.9803,.2786,0;.7915,2.9463,0;1.6592,-2.9319,0;2.6103,-2.6229,0;9.1173,-1.0088,0;8.3782,-.3353,0;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;8.6295,1.1268,0;9.6398,2.2356,0;
Duplicates	CHEMBL5188801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188801.sdf