CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108205 (8769)

Formula C₁₅H₁₅N₅O₂

MW 297.32

InChIKey CJBXVGVOXRYTRI-MZSCVVMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.5981

PSA 106.06

MR 83.4176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.15294

PM7_Total_Energy_ev -3565.57704

PM7_Electronic_Energy_ev -26100.33389

PM7_Dipole_Debye 2.93272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 300.97

PM7_COSMO_Volue_cubic_ang 341.04

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 3.0173133563878376

OPENEYE_Name 4-(3-hydroxyanilino)-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide

SMILES c1cc(cc(c1)O)Nc2c3c(nn(c3ncc2C(=O)N)C)C

Canonical_SMILES Oc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N

InChI 1/C15H15N5O2/c1-8-12-13(18-9-4-3-5-10(21)6-9)11(14(16)22)7-17-15(12)20(2)19-8/h3-7,21H,1-2H3,(H2,16,22)(H,17,18)/f/h18H,16H2

InChI_3D 1S/C15H15N5O2/c1-8-12-13(18-9-4-3-5-10(21)6-9)11(14(16)22)7-17-15(12)20(2)19-8/h3-7,21H,1-2H3,(H2,16,22)(H,17,18)

AuxInfo 1/1/N:14,15,1,2,3,4,5,11,8,10,7,6,9,13,12,19,16,20,17,18,22,21/F:m/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;s11;;s5d12;d11;s12s15s17;s13;s8s9;d13;s10;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s19;s19;s20;s22;/rC:-1.5129,5.6425,0;-.649,5.1387,0;-2.3841,5.1412,0;-1.5188,3.6374,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-2.3915,4.1361,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;3.0029,2.2678,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-3.2583,3.6373,0;-1.5114,6.1425,0;-.2156,5.3881,0;-2.816,5.3931,0;-1.5181,3.1374,0;-.4327,-.2506,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;-3.6909,3.8879,0;

Duplicates CHEMBL108205

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108205.sdf

Formula	C₁₅H₁₅N₅O₂
MW	297.32
InChIKey	CJBXVGVOXRYTRI-MZSCVVMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.5981
PSA	106.06
MR	83.4176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.15294
PM7_Total_Energy_ev	-3565.57704
PM7_Electronic_Energy_ev	-26100.33389
PM7_Dipole_Debye	2.93272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	300.97
PM7_COSMO_Volue_cubic_ang	341.04
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	3.0173133563878376
OPENEYE_Name	4-(3-hydroxyanilino)-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	c1cc(cc(c1)O)Nc2c3c(nn(c3ncc2C(=O)N)C)C
Canonical_SMILES	Oc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N
InChI	1/C15H15N5O2/c1-8-12-13(18-9-4-3-5-10(21)6-9)11(14(16)22)7-17-15(12)20(2)19-8/h3-7,21H,1-2H3,(H2,16,22)(H,17,18)/f/h18H,16H2
InChI_3D	1S/C15H15N5O2/c1-8-12-13(18-9-4-3-5-10(21)6-9)11(14(16)22)7-17-15(12)20(2)19-8/h3-7,21H,1-2H3,(H2,16,22)(H,17,18)
AuxInfo	1/1/N:14,15,1,2,3,4,5,11,8,10,7,6,9,13,12,19,16,20,17,18,22,21/F:m/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;s11;;s5d12;d11;s12s15s17;s13;s8s9;d13;s10;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s19;s19;s20;s22;/rC:-1.5129,5.6425,0;-.649,5.1387,0;-2.3841,5.1412,0;-1.5188,3.6374,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-2.3915,4.1361,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;3.0029,2.2678,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-3.2583,3.6373,0;-1.5114,6.1425,0;-.2156,5.3881,0;-2.816,5.3931,0;-1.5181,3.1374,0;-.4327,-.2506,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;-3.6909,3.8879,0;
Duplicates	CHEMBL108205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108205.sdf