CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189051 (2531082)

Formula C₂₂H₂₄N₆O₄

MW 436.47

InChIKey RBVNSTORMBQZHN-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 12

Unbranched_Chain 6

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 2.17

logP 4.1335

PSA 141.32

MR 117.437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.23429

PM7_Total_Energy_ev -5320.68273

PM7_Electronic_Energy_ev -48666.9871

PM7_Dipole_Debye 5.28537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 408.42

PM7_COSMO_Volue_cubic_ang 525.7

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 2.9223226127747077

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

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

Canonical_SMILES ONC(=O)CCCCCOc1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccco1

InChI 1/C22H24N6O4/c23-22-25-20(18-8-5-11-32-18)17-13-24-28(21(17)26-22)14-15-6-4-7-16(12-15)31-10-3-1-2-9-19(29)27-30/h4-8,11-13,30H,1-3,9-10,14H2,(H,27,29)(H2,23,25,26)/f/h27H,23H2

InChI_3D 1S/C22H24N6O4/c23-22-25-20(18-8-5-11-32-18)17-13-24-28(21(17)26-22)14-15-6-4-7-16(12-15)31-10-3-1-2-9-19(29)27-30/h4-8,11-13,30H,1-3,9-10,14H2,(H,27,29)(H2,23,25,26)

AuxInfo 1/1/N:20,19,21,1,2,3,4,5,18,22,8,6,7,17,10,11,9,13,16,12,14,15,27,23,24,25,28,26,29,31,32,30/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;;d2;s7;s3d6;d4s6;d9;d5s12;s9;;;s10;s16;s18;s19;s20;s21;d7;s12d15;d14s15;s14s17s23;s15;s16;d16;s8s13;s28;s11s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s31;/rC:3.7347,-4.8876,0;-.5015,2.5424,0;3.4216,-3.9378,0;3.0632,-5.6355,0;-.8097,1.5895,0;1.7722,-4.4764,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;2.4437,-3.7284,0;2.0785,-5.4337,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;3.2725,-11.8815,0;2.1348,-2.7774,0;2.9622,-10.9309,0;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;4.2509,-12.0881,0;2.6044,-12.6256,0;.8121,1.5913,0;4.5613,-13.0387,0;1.4104,-6.1778,0;4.2241,-4.9901,0;-.7955,2.9469,0;3.7557,-3.5658,0;3.2197,-6.1104,0;-1.2852,1.4349,0;1.2833,-4.3717,0;1.9803,.2786,0;.7915,2.9463,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.4868,-11.0861,0;3.4375,-10.7757,0;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;4.585,-11.716,0;5.0505,-13.142,0;

Duplicates CHEMBL5189051

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189051.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189051.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189051.sdf

Formula	C₂₂H₂₄N₆O₄
MW	436.47
InChIKey	RBVNSTORMBQZHN-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	12
Unbranched_Chain	6
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	2.17
logP	4.1335
PSA	141.32
MR	117.437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.23429
PM7_Total_Energy_ev	-5320.68273
PM7_Electronic_Energy_ev	-48666.9871
PM7_Dipole_Debye	5.28537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	408.42
PM7_COSMO_Volue_cubic_ang	525.7
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	2.9223226127747077
OPENEYE_Name	6-[3-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenoxy]hexanehydroxamic acid
SMILES	c1cc(cc(c1)OCCCCCC(=O)NO)Cn2c3c(cn2)c(nc(n3)N)c4ccco4
Canonical_SMILES	ONC(=O)CCCCCOc1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccco1
InChI	1/C22H24N6O4/c23-22-25-20(18-8-5-11-32-18)17-13-24-28(21(17)26-22)14-15-6-4-7-16(12-15)31-10-3-1-2-9-19(29)27-30/h4-8,11-13,30H,1-3,9-10,14H2,(H,27,29)(H2,23,25,26)/f/h27H,23H2
InChI_3D	1S/C22H24N6O4/c23-22-25-20(18-8-5-11-32-18)17-13-24-28(21(17)26-22)14-15-6-4-7-16(12-15)31-10-3-1-2-9-19(29)27-30/h4-8,11-13,30H,1-3,9-10,14H2,(H,27,29)(H2,23,25,26)
AuxInfo	1/1/N:20,19,21,1,2,3,4,5,18,22,8,6,7,17,10,11,9,13,16,12,14,15,27,23,24,25,28,26,29,31,32,30/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;;d2;s7;s3d6;d4s6;d9;d5s12;s9;;;s10;s16;s18;s19;s20;s21;d7;s12d15;d14s15;s14s17s23;s15;s16;d16;s8s13;s28;s11s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s31;/rC:3.7347,-4.8876,0;-.5015,2.5424,0;3.4216,-3.9378,0;3.0632,-5.6355,0;-.8097,1.5895,0;1.7722,-4.4764,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;2.4437,-3.7284,0;2.0785,-5.4337,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;3.2725,-11.8815,0;2.1348,-2.7774,0;2.9622,-10.9309,0;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;4.2509,-12.0881,0;2.6044,-12.6256,0;.8121,1.5913,0;4.5613,-13.0387,0;1.4104,-6.1778,0;4.2241,-4.9901,0;-.7955,2.9469,0;3.7557,-3.5658,0;3.2197,-6.1104,0;-1.2852,1.4349,0;1.2833,-4.3717,0;1.9803,.2786,0;.7915,2.9463,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.4868,-11.0861,0;3.4375,-10.7757,0;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;4.585,-11.716,0;5.0505,-13.142,0;
Duplicates	CHEMBL5189051
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189051.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189051.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189051.sdf