CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188838_t1 (2530843)

Formula C₂₀H₁₄N₆O₂

MW 370.37

InChIKey CVDYMEMVGARPOC-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 2.6868

PSA 97.08

MR 104.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.15489

PM7_Total_Energy_ev -4349.49965

PM7_Electronic_Energy_ev -32787.95112

PM7_Dipole_Debye 9.75456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 369.38

PM7_COSMO_Volue_cubic_ang 405.53

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 3.0944807745124967

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

SMILES c1ccc(cc1)n2c3ccc(cc3nn2)NC(=O)c4c5ccccn5[nH]c4=O

Canonical_SMILES O=C(c1c(=O)[nH]n2c1cccc2)Nc1ccc2c(c1)nnn2c1ccccc1

InChI 1/C20H14N6O2/c27-19(18-17-8-4-5-11-25(17)23-20(18)28)21-13-9-10-16-15(12-13)22-24-26(16)14-6-2-1-3-7-14/h1-12H,(H,21,27)(H,23,28)/f/h21,23H

InChI_3D 1S/C20H14N6O2/c27-19(18-17-8-4-5-11-25(17)23-20(18)28)21-13-9-10-16-15(12-13)22-24-26(16)14-6-2-1-3-7-14/h1-12H,(H,21,27)(H,23,28)

AuxInfo 1/1/N:1,2,3,17,18,5,6,16,7,4,19,8,13,12,10,11,14,9,20,15,26,21,22,23,25,24,27,28/E:(2,3)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;s4d10;d5s6;s7d8;d9;s9;s14;d16;s17;d18;s9;s10;s15;d21;s11s12s23;s14s19s22;s13s20;d20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s26;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;.868,.5079,0;3.9848,1.4768,0;2.3347,2.013,0;;.868,-1.5037,0;-1.7292,-3.0082,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;0,-1.0058,0;-2.6497,-2.5998,0;-1.8329,-4.0099,0;-2.9563,-1.642,0;-3.9415,-1.44,0;-4.6134,-2.1884,0;-4.3002,-3.1388,0;-.8639,-2.507,0;2.6938,-1.3184,0;-2.8178,-4.2207,0;3.2858,-.5036,0;2.6938,.311,0;-3.3225,-3.3492,0;-.8653,-1.507,0;.0028,-3.0058,0;-1.0888,-4.6779,0;3.7787,3.6496,0;4.7844,2.5374,0;2.3114,3.3411,0;.868,1.0079,0;4.3204,1.1062,0;1.8453,1.9105,0;-.4337,.2487,0;.8677,-2.0037,0;-2.6223,-1.2699,0;-4.0981,-.9652,0;-5.1028,-2.0859,0;-4.6344,-3.5107,0;-3.0205,-4.6777,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5188838_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188838_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188838_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188838_t1.sdf

Formula	C₂₀H₁₄N₆O₂
MW	370.37
InChIKey	CVDYMEMVGARPOC-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	2.6868
PSA	97.08
MR	104.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.15489
PM7_Total_Energy_ev	-4349.49965
PM7_Electronic_Energy_ev	-32787.95112
PM7_Dipole_Debye	9.75456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	369.38
PM7_COSMO_Volue_cubic_ang	405.53
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	3.0944807745124967
OPENEYE_Name	2-oxo-~{N}-(1-phenylbenzotriazol-5-yl)-1~{H}-pyrazolo[1,5-a]pyridine-3-carboxamide
SMILES	c1ccc(cc1)n2c3ccc(cc3nn2)NC(=O)c4c5ccccn5[nH]c4=O
Canonical_SMILES	O=C(c1c(=O)[nH]n2c1cccc2)Nc1ccc2c(c1)nnn2c1ccccc1
InChI	1/C20H14N6O2/c27-19(18-17-8-4-5-11-25(17)23-20(18)28)21-13-9-10-16-15(12-13)22-24-26(16)14-6-2-1-3-7-14/h1-12H,(H,21,27)(H,23,28)/f/h21,23H
InChI_3D	1S/C20H14N6O2/c27-19(18-17-8-4-5-11-25(17)23-20(18)28)21-13-9-10-16-15(12-13)22-24-26(16)14-6-2-1-3-7-14/h1-12H,(H,21,27)(H,23,28)
AuxInfo	1/1/N:1,2,3,17,18,5,6,16,7,4,19,8,13,12,10,11,14,9,20,15,26,21,22,23,25,24,27,28/E:(2,3)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;s4d10;d5s6;s7d8;d9;s9;s14;d16;s17;d18;s9;s10;s15;d21;s11s12s23;s14s19s22;s13s20;d20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s26;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;.868,.5079,0;3.9848,1.4768,0;2.3347,2.013,0;;.868,-1.5037,0;-1.7292,-3.0082,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;0,-1.0058,0;-2.6497,-2.5998,0;-1.8329,-4.0099,0;-2.9563,-1.642,0;-3.9415,-1.44,0;-4.6134,-2.1884,0;-4.3002,-3.1388,0;-.8639,-2.507,0;2.6938,-1.3184,0;-2.8178,-4.2207,0;3.2858,-.5036,0;2.6938,.311,0;-3.3225,-3.3492,0;-.8653,-1.507,0;.0028,-3.0058,0;-1.0888,-4.6779,0;3.7787,3.6496,0;4.7844,2.5374,0;2.3114,3.3411,0;.868,1.0079,0;4.3204,1.1062,0;1.8453,1.9105,0;-.4337,.2487,0;.8677,-2.0037,0;-2.6223,-1.2699,0;-4.0981,-.9652,0;-5.1028,-2.0859,0;-4.6344,-3.5107,0;-3.0205,-4.6777,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5188838_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188838_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188838_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188838_t1.sdf