CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195323 (2538024)

Formula C₂₃H₂₇N₇O₄

MW 465.51

InChIKey NJQFOUVHOGXLPQ-GLLRKLDNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.89

logP 4.687

PSA 167.34

MR 126.648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.01508

PM7_Total_Energy_ev -5670.5358

PM7_Electronic_Energy_ev -48858.62863

PM7_Dipole_Debye 2.14597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.08

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 487.07

PM7_COSMO_Volue_cubic_ang 560.02

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.08

PM7_Energy_Gap_ev 6.964

PM7_Global_Hardness_ev 3.482

PM7_Global_Softness_ev 0.2871912693854107

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -0.8705

PM7_Electrophilicity_ev 3.035842044801838

OPENEYE_Name 7-[2-amino-5-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenoxy]heptanehydroxamic acid

SMILES c1cc(oc1)c2c3cnn(c3nc(n2)N)Cc4ccc(c(c4)OCCCCCCC(=O)NO)N

Canonical_SMILES ONC(=O)CCCCCCOc1cc(ccc1N)Cn1ncc2c1nc(N)nc2c1ccco1

InChI 1/C23H27N7O4/c24-17-9-8-15(12-19(17)34-10-4-2-1-3-7-20(31)29-32)14-30-22-16(13-26-30)21(27-23(25)28-22)18-6-5-11-33-18/h5-6,8-9,11-13,32H,1-4,7,10,14,24H2,(H,29,31)(H2,25,27,28)/f/h29H,25H2

InChI_3D 1S/C23H27N7O4/c24-17-9-8-15(12-19(17)34-10-4-2-1-3-7-20(31)29-32)14-30-22-16(13-26-30)21(27-23(25)28-22)18-6-5-11-33-18/h5-6,8-9,11-13,32H,1-4,7,10,14,24H2,(H,29,31)(H2,25,27,28)

AuxInfo 1/1/N:20,21,19,22,1,4,18,2,3,23,7,5,6,17,9,8,10,13,11,16,12,14,15,28,29,24,25,26,30,27,31,33,32,34/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;d1;s6;s2d5;s3;s5d10;d8;d4s12;s8;;;s9;s16;s18;s19;s20;s21;s22;d6;s12d15;d14s15;s14s17s24;s10;s15;s16;d16;s7s13;s30;s11s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;s29;s30;s33;/rC:-.5015,2.5424,0;3.4216,-3.9378,0;3.7347,-4.8876,0;-.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;3.0632,-5.6355,0;2.0785,-5.4337,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;-5.4387,-4.732,0;2.1348,-2.7774,0;-4.4602,-4.9386,0;-3.4818,-5.1451,0;-2.5034,-5.3517,0;-1.5249,-5.5582,0;-.5465,-5.7647,0;.432,-5.9713,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;3.3763,-6.5852,0;-1.7333,-2.0149,0;-5.749,-3.7814,0;-6.1068,-5.4761,0;.8121,1.5913,0;-6.7275,-3.5749,0;1.4104,-6.1778,0;-.7955,2.9469,0;3.7557,-3.5658,0;4.2241,-4.9901,0;-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;-4.5635,-5.4278,0;-4.357,-4.4494,0;-3.5851,-5.6343,0;-3.3785,-4.6559,0;-2.6066,-5.8409,0;-2.4001,-4.8624,0;-1.6282,-6.0474,0;-1.4216,-5.069,0;-.6497,-6.254,0;-.4432,-5.2755,0;.3287,-6.4605,0;.5352,-5.4821,0;3.8658,-6.6871,0;3.0434,-6.9583,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;-5.415,-3.4094,0;-6.8826,-3.0996,0;

Duplicates CHEMBL5195323

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195323.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195323.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195323.sdf

Formula	C₂₃H₂₇N₇O₄
MW	465.51
InChIKey	NJQFOUVHOGXLPQ-GLLRKLDNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.89
logP	4.687
PSA	167.34
MR	126.648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.01508
PM7_Total_Energy_ev	-5670.5358
PM7_Electronic_Energy_ev	-48858.62863
PM7_Dipole_Debye	2.14597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.08
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	487.07
PM7_COSMO_Volue_cubic_ang	560.02
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.08
PM7_Energy_Gap_ev	6.964
PM7_Global_Hardness_ev	3.482
PM7_Global_Softness_ev	0.2871912693854107
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-0.8705
PM7_Electrophilicity_ev	3.035842044801838
OPENEYE_Name	7-[2-amino-5-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenoxy]heptanehydroxamic acid
SMILES	c1cc(oc1)c2c3cnn(c3nc(n2)N)Cc4ccc(c(c4)OCCCCCCC(=O)NO)N
Canonical_SMILES	ONC(=O)CCCCCCOc1cc(ccc1N)Cn1ncc2c1nc(N)nc2c1ccco1
InChI	1/C23H27N7O4/c24-17-9-8-15(12-19(17)34-10-4-2-1-3-7-20(31)29-32)14-30-22-16(13-26-30)21(27-23(25)28-22)18-6-5-11-33-18/h5-6,8-9,11-13,32H,1-4,7,10,14,24H2,(H,29,31)(H2,25,27,28)/f/h29H,25H2
InChI_3D	1S/C23H27N7O4/c24-17-9-8-15(12-19(17)34-10-4-2-1-3-7-20(31)29-32)14-30-22-16(13-26-30)21(27-23(25)28-22)18-6-5-11-33-18/h5-6,8-9,11-13,32H,1-4,7,10,14,24H2,(H,29,31)(H2,25,27,28)
AuxInfo	1/1/N:20,21,19,22,1,4,18,2,3,23,7,5,6,17,9,8,10,13,11,16,12,14,15,28,29,24,25,26,30,27,31,33,32,34/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;d1;s6;s2d5;s3;s5d10;d8;d4s12;s8;;;s9;s16;s18;s19;s20;s21;s22;d6;s12d15;d14s15;s14s17s24;s10;s15;s16;d16;s7s13;s30;s11s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;s29;s30;s33;/rC:-.5015,2.5424,0;3.4216,-3.9378,0;3.7347,-4.8876,0;-.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;3.0632,-5.6355,0;2.0785,-5.4337,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;-5.4387,-4.732,0;2.1348,-2.7774,0;-4.4602,-4.9386,0;-3.4818,-5.1451,0;-2.5034,-5.3517,0;-1.5249,-5.5582,0;-.5465,-5.7647,0;.432,-5.9713,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;3.3763,-6.5852,0;-1.7333,-2.0149,0;-5.749,-3.7814,0;-6.1068,-5.4761,0;.8121,1.5913,0;-6.7275,-3.5749,0;1.4104,-6.1778,0;-.7955,2.9469,0;3.7557,-3.5658,0;4.2241,-4.9901,0;-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;-4.5635,-5.4278,0;-4.357,-4.4494,0;-3.5851,-5.6343,0;-3.3785,-4.6559,0;-2.6066,-5.8409,0;-2.4001,-4.8624,0;-1.6282,-6.0474,0;-1.4216,-5.069,0;-.6497,-6.254,0;-.4432,-5.2755,0;.3287,-6.4605,0;.5352,-5.4821,0;3.8658,-6.6871,0;3.0434,-6.9583,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;-5.415,-3.4094,0;-6.8826,-3.0996,0;
Duplicates	CHEMBL5195323
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195323.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195323.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195323.sdf