CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187769 (2529706)

Formula C₁₉H₁₃N₅O₂

MW 343.34

InChIKey CHCYCFNTBPIVQM-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 2.76388

PSA 107.45

MR 95.6394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.52134

PM7_Total_Energy_ev -4027.5238

PM7_Electronic_Energy_ev -28527.716

PM7_Dipole_Debye 0.81667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 359.4

PM7_COSMO_Volue_cubic_ang 388.63

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.646885256248422

OPENEYE_Name 2-benzyloxy-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile

SMILES C(#N)c1cc(ccc1OCc2ccccc2)c3ncc4c(n3)[nH][nH]c4=O

Canonical_SMILES N#Cc1cc(ccc1OCc1ccccc1)c1ncc2c(n1)[nH][nH]c2=O

InChI 1/C19H13N5O2/c20-9-14-8-13(17-21-10-15-18(22-17)23-24-19(15)25)6-7-16(14)26-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H2,21,22,23,24,25)/f/h23-24H

InChI_3D 1S/C19H13N5O2/c20-9-14-8-13(17-21-10-15-18(22-17)23-24-19(15)25)6-7-16(14)26-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H2,21,22,23,24,25)

AuxInfo 1/1/N:2,3,4,6,7,5,8,9,1,10,19,14,12,11,13,15,17,16,18,20,21,22,23,24,25,26/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;s1s9;s5d9;d10;d6s7;s8d11;s13;s12;s13;s14;t1;s10d17;d16s17;s16;s18s23;d18;s15s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s23;s24;/rC:-4.3337,-1.5161,0;-4.3327,-7.5342,0;-5.2009,-7.0379,0;-3.4659,-7.0354,0;-1.729,-3.0149,0;-5.2023,-6.0327,0;-3.4673,-6.0302,0;-2.5988,-3.5188,0;-2.5986,-1.5136,0;;-3.4684,-2.0174,0;-1.7333,-2.0149,0;.868,-.5079,0;-4.3355,-5.5238,0;-3.473,-3.0226,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;-4.3369,-4.5238,0;-5.1989,-1.0147,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;2.4178,-1.0115,0;2.1349,.7541,0;-4.3383,-3.5238,0;-4.332,-8.0342,0;-5.6332,-7.2891,0;-3.0329,-7.2855,0;-1.2953,-3.2637,0;-5.6364,-5.7846,0;-3.0339,-5.7809,0;-2.5967,-4.0188,0;-2.5986,-1.0136,0;0,.5,0;-4.8369,-4.5245,0;-3.8369,-4.5231,0;1.9803,-2.3018,0;2.9178,-1.0115,0;

Duplicates CHEMBL5187769

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187769.sdf

Formula	C₁₉H₁₃N₅O₂
MW	343.34
InChIKey	CHCYCFNTBPIVQM-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	2.76388
PSA	107.45
MR	95.6394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.52134
PM7_Total_Energy_ev	-4027.5238
PM7_Electronic_Energy_ev	-28527.716
PM7_Dipole_Debye	0.81667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	359.4
PM7_COSMO_Volue_cubic_ang	388.63
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.646885256248422
OPENEYE_Name	2-benzyloxy-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
SMILES	C(#N)c1cc(ccc1OCc2ccccc2)c3ncc4c(n3)[nH][nH]c4=O
Canonical_SMILES	N#Cc1cc(ccc1OCc1ccccc1)c1ncc2c(n1)[nH][nH]c2=O
InChI	1/C19H13N5O2/c20-9-14-8-13(17-21-10-15-18(22-17)23-24-19(15)25)6-7-16(14)26-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H2,21,22,23,24,25)/f/h23-24H
InChI_3D	1S/C19H13N5O2/c20-9-14-8-13(17-21-10-15-18(22-17)23-24-19(15)25)6-7-16(14)26-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H2,21,22,23,24,25)
AuxInfo	1/1/N:2,3,4,6,7,5,8,9,1,10,19,14,12,11,13,15,17,16,18,20,21,22,23,24,25,26/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;s1s9;s5d9;d10;d6s7;s8d11;s13;s12;s13;s14;t1;s10d17;d16s17;s16;s18s23;d18;s15s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s23;s24;/rC:-4.3337,-1.5161,0;-4.3327,-7.5342,0;-5.2009,-7.0379,0;-3.4659,-7.0354,0;-1.729,-3.0149,0;-5.2023,-6.0327,0;-3.4673,-6.0302,0;-2.5988,-3.5188,0;-2.5986,-1.5136,0;;-3.4684,-2.0174,0;-1.7333,-2.0149,0;.868,-.5079,0;-4.3355,-5.5238,0;-3.473,-3.0226,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;-4.3369,-4.5238,0;-5.1989,-1.0147,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;2.4178,-1.0115,0;2.1349,.7541,0;-4.3383,-3.5238,0;-4.332,-8.0342,0;-5.6332,-7.2891,0;-3.0329,-7.2855,0;-1.2953,-3.2637,0;-5.6364,-5.7846,0;-3.0339,-5.7809,0;-2.5967,-4.0188,0;-2.5986,-1.0136,0;0,.5,0;-4.8369,-4.5245,0;-3.8369,-4.5231,0;1.9803,-2.3018,0;2.9178,-1.0115,0;
Duplicates	CHEMBL5187769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187769.sdf