CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196802 (2539633)

Formula C₂₂H₂₄N₆O₄

MW 436.47

InChIKey VGPWNNYVQUWXJT-UXJLSDSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 4.0518

PSA 141.32

MR 117.596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.74607

PM7_Total_Energy_ev -5321.01593

PM7_Electronic_Energy_ev -44710.82131

PM7_Dipole_Debye 3.38691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 455.84

PM7_COSMO_Volue_cubic_ang 520.83

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.1870998203746472

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

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

Canonical_SMILES ONC(=O)CCCCOc1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C

InChI 1/C22H24N6O4/c1-14-8-9-18(32-14)20-17-12-24-28(21(17)26-22(23)25-20)13-15-5-4-6-16(11-15)31-10-3-2-7-19(29)27-30/h4-6,8-9,11-12,30H,2-3,7,10,13H2,1H3,(H,27,29)(H2,23,25,26)/f/h27H,23H2

InChI_3D 1S/C22H24N6O4/c1-14-8-9-18(32-14)20-17-12-24-28(21(17)26-22(23)25-20)13-15-5-4-6-16(11-15)31-10-3-2-7-19(29)27-30/h4-6,8-9,11-12,30H,2-3,7,10,13H2,1H3,(H,27,29)(H2,23,25,26)

AuxInfo 1/1/N:17,20,21,1,2,3,19,5,4,22,6,7,18,13,9,10,8,12,16,11,14,15,27,23,24,25,28,26,29,31,32,30/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s2d6;d3s6;d8;d4s11;d5;s8;;;s13;s9;s16;s19;s20;s21;d7;s11d15;d14s15;s14s18s23;s15;s16;d16;s12s13;s28;s10s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s31;/rC:3.7347,-4.8876,0;3.4216,-3.9378,0;3.0632,-5.6355,0;-.8107,1.5853,0;-.5017,2.5379,0;1.7722,-4.4764,0;1.8258,-.1969,0;.868,-.5079,0;2.4437,-3.7284,0;2.0785,-5.4337,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;2.9622,-10.9309,0;1.0862,3.3508,0;2.1348,-2.7774,0;2.6518,-9.9803,0;2.3415,-9.0297,0;2.0311,-8.0791,0;1.7208,-7.1284,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;3.9406,-11.1375,0;2.2941,-11.675,0;.8111,1.5856,0;4.2509,-12.0881,0;1.4104,-6.1778,0;4.2241,-4.9901,0;3.7557,-3.5658,0;3.2197,-6.1104,0;-1.286,1.43,0;-.7962,2.9419,0;1.2833,-4.3717,0;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;2.1765,-10.1355,0;3.1271,-9.8251,0;1.8661,-9.1849,0;2.8168,-8.8745,0;1.5558,-8.2342,0;2.5064,-7.9239,0;1.2454,-7.2836,0;2.1961,-6.9733,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.2746,-10.7654,0;4.7402,-12.1914,0;

Duplicates CHEMBL5196802

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196802.sdf

Formula	C₂₂H₂₄N₆O₄
MW	436.47
InChIKey	VGPWNNYVQUWXJT-UXJLSDSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	4.0518
PSA	141.32
MR	117.596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.74607
PM7_Total_Energy_ev	-5321.01593
PM7_Electronic_Energy_ev	-44710.82131
PM7_Dipole_Debye	3.38691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	455.84
PM7_COSMO_Volue_cubic_ang	520.83
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.1870998203746472
OPENEYE_Name	5-[3-[[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenoxy]pentanehydroxamic acid
SMILES	c1cc(cc(c1)OCCCCC(=O)NO)Cn2c3c(cn2)c(nc(n3)N)c4ccc(o4)C
Canonical_SMILES	ONC(=O)CCCCOc1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C
InChI	1/C22H24N6O4/c1-14-8-9-18(32-14)20-17-12-24-28(21(17)26-22(23)25-20)13-15-5-4-6-16(11-15)31-10-3-2-7-19(29)27-30/h4-6,8-9,11-12,30H,2-3,7,10,13H2,1H3,(H,27,29)(H2,23,25,26)/f/h27H,23H2
InChI_3D	1S/C22H24N6O4/c1-14-8-9-18(32-14)20-17-12-24-28(21(17)26-22(23)25-20)13-15-5-4-6-16(11-15)31-10-3-2-7-19(29)27-30/h4-6,8-9,11-12,30H,2-3,7,10,13H2,1H3,(H,27,29)(H2,23,25,26)
AuxInfo	1/1/N:17,20,21,1,2,3,19,5,4,22,6,7,18,13,9,10,8,12,16,11,14,15,27,23,24,25,28,26,29,31,32,30/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s2d6;d3s6;d8;d4s11;d5;s8;;;s13;s9;s16;s19;s20;s21;d7;s11d15;d14s15;s14s18s23;s15;s16;d16;s12s13;s28;s10s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s31;/rC:3.7347,-4.8876,0;3.4216,-3.9378,0;3.0632,-5.6355,0;-.8107,1.5853,0;-.5017,2.5379,0;1.7722,-4.4764,0;1.8258,-.1969,0;.868,-.5079,0;2.4437,-3.7284,0;2.0785,-5.4337,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;2.9622,-10.9309,0;1.0862,3.3508,0;2.1348,-2.7774,0;2.6518,-9.9803,0;2.3415,-9.0297,0;2.0311,-8.0791,0;1.7208,-7.1284,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;3.9406,-11.1375,0;2.2941,-11.675,0;.8111,1.5856,0;4.2509,-12.0881,0;1.4104,-6.1778,0;4.2241,-4.9901,0;3.7557,-3.5658,0;3.2197,-6.1104,0;-1.286,1.43,0;-.7962,2.9419,0;1.2833,-4.3717,0;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;2.1765,-10.1355,0;3.1271,-9.8251,0;1.8661,-9.1849,0;2.8168,-8.8745,0;1.5558,-8.2342,0;2.5064,-7.9239,0;1.2454,-7.2836,0;2.1961,-6.9733,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.2746,-10.7654,0;4.7402,-12.1914,0;
Duplicates	CHEMBL5196802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196802.sdf