CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186576 (2528430)

Formula C₂₃H₂₆N₆O₄

MW 450.5

InChIKey KLGPVKAUWJSGET-MTCPYSCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

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 2.4

logP 4.4419

PSA 141.32

MR 122.403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.96511

PM7_Total_Energy_ev -5470.88806

PM7_Electronic_Energy_ev -51265.79782

PM7_Dipole_Debye 5.88868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 425.13

PM7_COSMO_Volue_cubic_ang 547.1

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.794563086514976

OPENEYE_Name 6-[3-[[6-amino-4-(5-methyl-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)c4ccc(o4)C

Canonical_SMILES ONC(=O)CCCCCOc1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C

InChI 1/C23H26N6O4/c1-15-9-10-19(33-15)21-18-13-25-29(22(18)27-23(24)26-21)14-16-6-5-7-17(12-16)32-11-4-2-3-8-20(30)28-31/h5-7,9-10,12-13,31H,2-4,8,11,14H2,1H3,(H,28,30)(H2,24,26,27)/f/h28H,24H2

InChI_3D 1S/C23H26N6O4/c1-15-9-10-19(33-15)21-18-13-25-29(22(18)27-23(24)26-21)14-16-6-5-7-17(12-16)32-11-4-2-3-8-20(30)28-31/h5-7,9-10,12-13,31H,2-4,8,11,14H2,1H3,(H,28,30)(H2,24,26,27)

AuxInfo 1/1/N:17,21,20,22,1,2,3,19,5,4,23,6,7,18,13,9,10,8,12,16,11,14,15,28,24,25,26,29,27,30,32,33,31/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s2d6;d3s6;d8;d4s11;d5;s8;;;s13;s9;s16;s19;s20;s21;s22;d7;s11d15;d14s15;s14s18s24;s15;s16;d16;s12s13;s29;s10s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;s32;/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;3.2725,-11.8815,0;1.0862,3.3508,0;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;.8111,1.5856,0;4.5613,-13.0387,0;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;2.4868,-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 CHEMBL5186576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186576.sdf

Formula	C₂₃H₂₆N₆O₄
MW	450.5
InChIKey	KLGPVKAUWJSGET-MTCPYSCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
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	2.4
logP	4.4419
PSA	141.32
MR	122.403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.96511
PM7_Total_Energy_ev	-5470.88806
PM7_Electronic_Energy_ev	-51265.79782
PM7_Dipole_Debye	5.88868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	425.13
PM7_COSMO_Volue_cubic_ang	547.1
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.794563086514976
OPENEYE_Name	6-[3-[[6-amino-4-(5-methyl-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)c4ccc(o4)C
Canonical_SMILES	ONC(=O)CCCCCOc1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C
InChI	1/C23H26N6O4/c1-15-9-10-19(33-15)21-18-13-25-29(22(18)27-23(24)26-21)14-16-6-5-7-17(12-16)32-11-4-2-3-8-20(30)28-31/h5-7,9-10,12-13,31H,2-4,8,11,14H2,1H3,(H,28,30)(H2,24,26,27)/f/h28H,24H2
InChI_3D	1S/C23H26N6O4/c1-15-9-10-19(33-15)21-18-13-25-29(22(18)27-23(24)26-21)14-16-6-5-7-17(12-16)32-11-4-2-3-8-20(30)28-31/h5-7,9-10,12-13,31H,2-4,8,11,14H2,1H3,(H,28,30)(H2,24,26,27)
AuxInfo	1/1/N:17,21,20,22,1,2,3,19,5,4,23,6,7,18,13,9,10,8,12,16,11,14,15,28,24,25,26,29,27,30,32,33,31/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s2d6;d3s6;d8;d4s11;d5;s8;;;s13;s9;s16;s19;s20;s21;s22;d7;s11d15;d14s15;s14s18s24;s15;s16;d16;s12s13;s29;s10s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;s32;/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;3.2725,-11.8815,0;1.0862,3.3508,0;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;.8111,1.5856,0;4.5613,-13.0387,0;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;2.4868,-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	CHEMBL5186576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186576.sdf