CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185261_t1 (2527024)

Formula C₁₉H₁₄N₄O₃

MW 346.34

InChIKey VHZSZQVRABINJS-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.1402

PSA 88.49

MR 96.5429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.29379

PM7_Total_Energy_ev -4150.7575

PM7_Electronic_Energy_ev -29914.09967

PM7_Dipole_Debye 7.90565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 353.69

PM7_COSMO_Volue_cubic_ang 387.22

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.1076173713601913

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

SMILES c1ccc(cc1)Oc2ccc(nc2)NC(=O)c3c4ccccn4[nH]c3=O

Canonical_SMILES O=C(c1c(=O)[nH]n2c1cccc2)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/h21-22H

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;s14;s12s18s21;s13s19;d19;d14;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s21;s23;/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;2.8483,-1.7939,0;1.8447,1.9013,0;

Duplicates CHEMBL5185261_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t1.sdf

Formula	C₁₉H₁₄N₄O₃
MW	346.34
InChIKey	VHZSZQVRABINJS-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.1402
PSA	88.49
MR	96.5429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.29379
PM7_Total_Energy_ev	-4150.7575
PM7_Electronic_Energy_ev	-29914.09967
PM7_Dipole_Debye	7.90565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	353.69
PM7_COSMO_Volue_cubic_ang	387.22
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.1076173713601913
OPENEYE_Name	2-oxo-~{N}-(5-phenoxy-2-pyridyl)-1~{H}-pyrazolo[1,5-a]pyridine-3-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(nc2)NC(=O)c3c4ccccn4[nH]c3=O
Canonical_SMILES	O=C(c1c(=O)[nH]n2c1cccc2)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/h21-22H
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;s14;s12s18s21;s13s19;d19;d14;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s21;s23;/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;2.8483,-1.7939,0;1.8447,1.9013,0;
Duplicates	CHEMBL5185261_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185261_t1.sdf