CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185261_t0 (2527023)

Formula C₁₉H₁₄N₄O₃

MW 346.34

InChIKey VHZSZQVRABINJS-ULDHRCHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.5525

PSA 88.75

MR 95.7402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.52343

PM7_Total_Energy_ev -4150.85782

PM7_Electronic_Energy_ev -29909.25448

PM7_Dipole_Debye 4.2671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 353.77

PM7_COSMO_Volue_cubic_ang 386.67

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.0613828657830395

OPENEYE_Name 2-hydroxy-~{N}-(5-phenoxy-2-pyridyl)pyrazolo[1,5-a]pyridine-3-carboxamide

SMILES c1ccc(cc1)Oc2ccc(nc2)NC(=O)c3c4ccccn4nc3O

Canonical_SMILES O=C(c1c(O)nn2c1cccc2)Nc1ccc(cn1)Oc1ccccc1

InChI 1/C19H14N4O3/c24-18(17-15-8-4-5-11-23(15)22-19(17)25)21-16-10-9-14(12-20-16)26-13-6-2-1-3-7-13/h1-12H,(H,22,25)(H,20,21,24)/f/h21,25H

InChI_3D 1S/C19H14N4O3/c24-18(17-15-8-4-5-11-23(15)22-19(17)25)21-16-10-9-14(12-20-16)26-13-6-2-1-3-7-13/h1-12H,(H,22,25)(H,20,21,24)

AuxInfo 1/1/N:1,2,3,16,17,4,5,15,6,7,18,8,10,11,12,13,9,19,14,20,23,21,22,24,25,26/E:(2,3)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;d9;s7;s9;s12;d15;s16;d17;s9;s8d13;d14;s12s18s21;s13s19;d19;s14;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s23;s25;/rC:7.2659,6.5757,0;6.9554,5.625,0;6.6022,7.3237,0;5.9712,5.4204,0;5.618,7.1191,0;3.9358,4.1134,0;3.6266,3.1623,0;2.2871,4.6544,0;2.6938,.311,0;5.2976,6.1664,0;3.271,4.8605,0;1.736,0,0;2.6428,2.9563,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.0028,1.262,0;1.968,3.7013,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.3337,2.0052,0;3.981,1.4699,0;4.2858,-.5035,0;3.5842,5.8101,0;7.7554,6.6774,0;7.2888,5.2525,0;6.7595,7.7983,0;5.816,4.9451,0;5.2862,7.4931,0;4.4251,4.2159,0;3.9606,2.7902,0;1.9548,5.028,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;1.8447,1.9013,0;4.5358,-.0705,0;

Duplicates CHEMBL5185261_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t0.sdf

Formula	C₁₉H₁₄N₄O₃
MW	346.34
InChIKey	VHZSZQVRABINJS-ULDHRCHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.5525
PSA	88.75
MR	95.7402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.52343
PM7_Total_Energy_ev	-4150.85782
PM7_Electronic_Energy_ev	-29909.25448
PM7_Dipole_Debye	4.2671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	353.77
PM7_COSMO_Volue_cubic_ang	386.67
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.0613828657830395
OPENEYE_Name	2-hydroxy-~{N}-(5-phenoxy-2-pyridyl)pyrazolo[1,5-a]pyridine-3-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(nc2)NC(=O)c3c4ccccn4nc3O
Canonical_SMILES	O=C(c1c(O)nn2c1cccc2)Nc1ccc(cn1)Oc1ccccc1
InChI	1/C19H14N4O3/c24-18(17-15-8-4-5-11-23(15)22-19(17)25)21-16-10-9-14(12-20-16)26-13-6-2-1-3-7-13/h1-12H,(H,22,25)(H,20,21,24)/f/h21,25H
InChI_3D	1S/C19H14N4O3/c24-18(17-15-8-4-5-11-23(15)22-19(17)25)21-16-10-9-14(12-20-16)26-13-6-2-1-3-7-13/h1-12H,(H,22,25)(H,20,21,24)
AuxInfo	1/1/N:1,2,3,16,17,4,5,15,6,7,18,8,10,11,12,13,9,19,14,20,23,21,22,24,25,26/E:(2,3)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;d9;s7;s9;s12;d15;s16;d17;s9;s8d13;d14;s12s18s21;s13s19;d19;s14;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s23;s25;/rC:7.2659,6.5757,0;6.9554,5.625,0;6.6022,7.3237,0;5.9712,5.4204,0;5.618,7.1191,0;3.9358,4.1134,0;3.6266,3.1623,0;2.2871,4.6544,0;2.6938,.311,0;5.2976,6.1664,0;3.271,4.8605,0;1.736,0,0;2.6428,2.9563,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.0028,1.262,0;1.968,3.7013,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.3337,2.0052,0;3.981,1.4699,0;4.2858,-.5035,0;3.5842,5.8101,0;7.7554,6.6774,0;7.2888,5.2525,0;6.7595,7.7983,0;5.816,4.9451,0;5.2862,7.4931,0;4.4251,4.2159,0;3.9606,2.7902,0;1.9548,5.028,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;1.8447,1.9013,0;4.5358,-.0705,0;
Duplicates	CHEMBL5185261_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t0.sdf