CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197070 (2539918)

Formula C₁₅H₁₆N₄O₂

MW 284.32

InChIKey NLBYZNBKQWHDNC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.9261

PSA 72.95

MR 78.1532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.90444

PM7_Total_Energy_ev -3391.73693

PM7_Electronic_Energy_ev -23180.78549

PM7_Dipole_Debye 3.54715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 316.53

PM7_COSMO_Volue_cubic_ang 338.47

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 3.248999191907099

OPENEYE_Name ~{N}-(2-furylmethyl)-1-isopropyl-pyrazolo[3,4-b]pyridine-5-carboxamide

SMILES c1cc(oc1)CNC(=O)c2cc3cnn(c3nc2)C(C)C

Canonical_SMILES O=C(c1cnc2c(c1)cnn2C(C)C)NCc1ccco1

InChI 1/C15H16N4O2/c1-10(2)19-14-11(8-18-19)6-12(7-16-14)15(20)17-9-13-4-3-5-21-13/h3-8,10H,9H2,1-2H3,(H,17,20)/f/h17H

InChI_3D 1S/C15H16N4O2/c1-10(2)19-14-11(8-18-19)6-12(7-16-14)15(20)17-9-13-4-3-5-21-13/h3-8,10H,9H2,1-2H3,(H,17,20)

AuxInfo 1/1/N:12,13,1,2,6,3,5,4,14,15,7,8,9,10,11,16,19,17,18,20,21/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:s1;;;;d1;d3s4;s3d5;d2;s7;s8;;;s9;s12s13;s5d10;d4;s10s15s17;s11s14;d11;s6s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;/rC:-5.0545,2.328,0;-4.3812,1.5866,0;.868,1.5137,0;2.6938,1.3168,0;;-4.556,3.1948,0;1.736,1.0058,0;0,1.0058,0;-3.467,1.9957,0;1.736,-.0013,0;-.8675,1.5033,0;2.0517,-1.5726,0;3.9538,-.9547,0;-2.5995,1.4982,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;-.8704,2.5033,0;-3.5759,2.9944,0;-5.5516,2.2742,0;-4.4836,1.0972,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;-4.7616,3.6506,0;1.8972,-1.0971,0;1.5762,-1.7271,0;2.2062,-2.0482,0;4.1083,-1.4302,0;3.7994,-.4792,0;4.4294,-.8002,0;-2.3508,1.932,0;-2.8483,1.0645,0;3.1573,-1.7392,0;-1.7306,.5008,0;

Duplicates CHEMBL5197070

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197070.sdf

Formula	C₁₅H₁₆N₄O₂
MW	284.32
InChIKey	NLBYZNBKQWHDNC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.9261
PSA	72.95
MR	78.1532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.90444
PM7_Total_Energy_ev	-3391.73693
PM7_Electronic_Energy_ev	-23180.78549
PM7_Dipole_Debye	3.54715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	316.53
PM7_COSMO_Volue_cubic_ang	338.47
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	3.248999191907099
OPENEYE_Name	~{N}-(2-furylmethyl)-1-isopropyl-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	c1cc(oc1)CNC(=O)c2cc3cnn(c3nc2)C(C)C
Canonical_SMILES	O=C(c1cnc2c(c1)cnn2C(C)C)NCc1ccco1
InChI	1/C15H16N4O2/c1-10(2)19-14-11(8-18-19)6-12(7-16-14)15(20)17-9-13-4-3-5-21-13/h3-8,10H,9H2,1-2H3,(H,17,20)/f/h17H
InChI_3D	1S/C15H16N4O2/c1-10(2)19-14-11(8-18-19)6-12(7-16-14)15(20)17-9-13-4-3-5-21-13/h3-8,10H,9H2,1-2H3,(H,17,20)
AuxInfo	1/1/N:12,13,1,2,6,3,5,4,14,15,7,8,9,10,11,16,19,17,18,20,21/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:s1;;;;d1;d3s4;s3d5;d2;s7;s8;;;s9;s12s13;s5d10;d4;s10s15s17;s11s14;d11;s6s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;/rC:-5.0545,2.328,0;-4.3812,1.5866,0;.868,1.5137,0;2.6938,1.3168,0;;-4.556,3.1948,0;1.736,1.0058,0;0,1.0058,0;-3.467,1.9957,0;1.736,-.0013,0;-.8675,1.5033,0;2.0517,-1.5726,0;3.9538,-.9547,0;-2.5995,1.4982,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;-.8704,2.5033,0;-3.5759,2.9944,0;-5.5516,2.2742,0;-4.4836,1.0972,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;-4.7616,3.6506,0;1.8972,-1.0971,0;1.5762,-1.7271,0;2.2062,-2.0482,0;4.1083,-1.4302,0;3.7994,-.4792,0;4.4294,-.8002,0;-2.3508,1.932,0;-2.8483,1.0645,0;3.1573,-1.7392,0;-1.7306,.5008,0;
Duplicates	CHEMBL5197070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197070.sdf