CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188108 (2530050)

Formula C₂₁H₂₃N₇O₄

MW 437.46

InChIKey CMGJPVLKHNPFFV-JBVIFLSCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

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 1.5

logP 3.5285

PSA 154.21

MR 115.232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.12566

PM7_Total_Energy_ev -5370.49021

PM7_Electronic_Energy_ev -48535.46486

PM7_Dipole_Debye 4.54418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 405.91

PM7_COSMO_Volue_cubic_ang 509.9

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 2.9897367807153965

OPENEYE_Name 6-[[6-[[6-amino-4-(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)c4ccco4

Canonical_SMILES ONC(=O)CCCCCOc1cccc(n1)Cn1ncc2c1nc(N)nc2c1ccco1

InChI 1/C21H23N7O4/c22-21-25-19(16-7-5-11-31-16)15-12-23-28(20(15)26-21)13-14-6-4-9-18(24-14)32-10-3-1-2-8-17(29)27-30/h4-7,9,11-12,30H,1-3,8,10,13H2,(H,27,29)(H2,22,25,26)/f/h27H,22H2

InChI_3D 1S/C21H23N7O4/c22-21-25-19(16-7-5-11-31-16)15-12-23-28(20(15)26-21)13-14-6-4-9-18(24-14)32-10-3-1-2-8-17(29)27-30/h4-7,9,11-12,30H,1-3,8,10,13H2,(H,27,29)(H2,22,25,26)

AuxInfo 1/1/N:19,18,20,1,2,4,3,17,5,21,7,6,16,11,8,10,15,13,9,12,14,27,22,24,23,25,28,26,29,31,30,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1;;d2;s6;d8;d3s9;s4;s8;d5;;;s11;s15;s17;s18;s19;s20;d6;s9d14;d11s13;d12s14;s12s16s22;s14;s15;d15;s7s10;s28;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s31;/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;8.7477,-.6721,0;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;.8121,1.5913,0;9.1179,1.02,0;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;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 CHEMBL5188108

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188108.sdf

Formula	C₂₁H₂₃N₇O₄
MW	437.46
InChIKey	CMGJPVLKHNPFFV-JBVIFLSCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
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	1.5
logP	3.5285
PSA	154.21
MR	115.232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.12566
PM7_Total_Energy_ev	-5370.49021
PM7_Electronic_Energy_ev	-48535.46486
PM7_Dipole_Debye	4.54418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	405.91
PM7_COSMO_Volue_cubic_ang	509.9
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	2.9897367807153965
OPENEYE_Name	6-[[6-[[6-amino-4-(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)c4ccco4
Canonical_SMILES	ONC(=O)CCCCCOc1cccc(n1)Cn1ncc2c1nc(N)nc2c1ccco1
InChI	1/C21H23N7O4/c22-21-25-19(16-7-5-11-31-16)15-12-23-28(20(15)26-21)13-14-6-4-9-18(24-14)32-10-3-1-2-8-17(29)27-30/h4-7,9,11-12,30H,1-3,8,10,13H2,(H,27,29)(H2,22,25,26)/f/h27H,22H2
InChI_3D	1S/C21H23N7O4/c22-21-25-19(16-7-5-11-31-16)15-12-23-28(20(15)26-21)13-14-6-4-9-18(24-14)32-10-3-1-2-8-17(29)27-30/h4-7,9,11-12,30H,1-3,8,10,13H2,(H,27,29)(H2,22,25,26)
AuxInfo	1/1/N:19,18,20,1,2,4,3,17,5,21,7,6,16,11,8,10,15,13,9,12,14,27,22,24,23,25,28,26,29,31,30,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1;;d2;s6;d8;d3s9;s4;s8;d5;;;s11;s15;s17;s18;s19;s20;d6;s9d14;d11s13;d12s14;s12s16s22;s14;s15;d15;s7s10;s28;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s31;/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;8.7477,-.6721,0;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;.8121,1.5913,0;9.1179,1.02,0;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;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	CHEMBL5188108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188108.sdf