CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187501 (2529422)

Formula C₁₆H₁₅N₅O₃

MW 325.33

InChIKey BKEVNHGVRXQWRJ-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.67198

PSA 105.08

MR 87.6234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.46185

PM7_Total_Energy_ev -3980.9046

PM7_Electronic_Energy_ev -28896.23987

PM7_Dipole_Debye 3.9969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 336.88

PM7_COSMO_Volue_cubic_ang 375.77

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 3.3939763616256564

OPENEYE_Name 7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[5,4-c]pyridine-5-carbonitrile

SMILES C(#N)c1cc2cn[nH]c2c(n1)Nc3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)Nc1nc(C#N)cc2c1[nH]nc2

InChI 1/C16H15N5O3/c1-22-12-5-10(6-13(23-2)15(12)24-3)19-16-14-9(8-18-21-14)4-11(7-17)20-16/h4-6,8H,1-3H3,(H,18,21)(H,19,20)/f/h19,21H

InChI_3D 1S/C16H15N5O3/c1-22-12-5-10(6-13(23-2)15(12)24-3)19-16-14-9(8-18-21-14)4-11(7-17)20-16/h4-6,8H,1-3H3,(H,18,21)(H,19,20)

AuxInfo 1/1/N:14,15,16,2,3,4,1,5,7,9,6,10,11,8,12,13,17,18,21,19,20,22,23,24/E:(1,2)(5,6)(12,13)(22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;;;;s1d2;s2s5;d7;d3s4;s3;d4;d10s11;s8;;;;t1;d5;s6d13;s8s18;s9s13;s10s14;s11s15;s12s16;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s21;/rC:-.8675,.4975,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;2.6938,.311,0;;1.736,0,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5054,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-1.735,.995,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;2.8483,.7865,0;.2512,-5.5697,0;.4359,-6.2522,0;-.2467,-6.4369,0;-3.2176,-3.4301,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;2.8483,-1.7939,0;1.3003,-2.7539,0;

Duplicates CHEMBL5187501

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187501.sdf

Formula	C₁₆H₁₅N₅O₃
MW	325.33
InChIKey	BKEVNHGVRXQWRJ-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.67198
PSA	105.08
MR	87.6234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.46185
PM7_Total_Energy_ev	-3980.9046
PM7_Electronic_Energy_ev	-28896.23987
PM7_Dipole_Debye	3.9969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	336.88
PM7_COSMO_Volue_cubic_ang	375.77
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	3.3939763616256564
OPENEYE_Name	7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[5,4-c]pyridine-5-carbonitrile
SMILES	C(#N)c1cc2cn[nH]c2c(n1)Nc3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)Nc1nc(C#N)cc2c1[nH]nc2
InChI	1/C16H15N5O3/c1-22-12-5-10(6-13(23-2)15(12)24-3)19-16-14-9(8-18-21-14)4-11(7-17)20-16/h4-6,8H,1-3H3,(H,18,21)(H,19,20)/f/h19,21H
InChI_3D	1S/C16H15N5O3/c1-22-12-5-10(6-13(23-2)15(12)24-3)19-16-14-9(8-18-21-14)4-11(7-17)20-16/h4-6,8H,1-3H3,(H,18,21)(H,19,20)
AuxInfo	1/1/N:14,15,16,2,3,4,1,5,7,9,6,10,11,8,12,13,17,18,21,19,20,22,23,24/E:(1,2)(5,6)(12,13)(22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;;;;s1d2;s2s5;d7;d3s4;s3;d4;d10s11;s8;;;;t1;d5;s6d13;s8s18;s9s13;s10s14;s11s15;s12s16;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s21;/rC:-.8675,.4975,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;2.6938,.311,0;;1.736,0,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5054,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-1.735,.995,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;2.8483,.7865,0;.2512,-5.5697,0;.4359,-6.2522,0;-.2467,-6.4369,0;-3.2176,-3.4301,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;2.8483,-1.7939,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5187501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187501.sdf