CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196602 (2539411)

Formula C₁₆H₁₅N₅O₂

MW 309.33

InChIKey WCGNBOGQZBWIQF-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

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 2.5

logP 2.21968

PSA 107.45

MR 85.5734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.26219

PM7_Total_Energy_ev -3686.88072

PM7_Electronic_Energy_ev -25476.66496

PM7_Dipole_Debye 0.98172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 336.03

PM7_COSMO_Volue_cubic_ang 360.45

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.338

PM7_Electronigativity_ev 5.338

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.5868887210473313

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

SMILES C(#N)c1cc(ccc1OCC(C)C)c2ncc3c(n2)[nH][nH]c3=O

Canonical_SMILES N#Cc1cc(ccc1OCC(C)C)c1ncc2c(n1)[nH][nH]c2=O

InChI 1/C16H15N5O2/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-18-7-12-15(19-14)20-21-16(12)22/h3-5,7,9H,8H2,1-2H3,(H2,18,19,20,21,22)/f/h20-21H

InChI_3D 1S/C16H15N5O2/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-18-7-12-15(19-14)20-21-16(12)22/h3-5,7,9H,8H2,1-2H3,(H2,18,19,20,21,22)

AuxInfo 1/1/N:13,14,2,3,4,1,5,15,16,7,6,8,9,11,10,12,17,18,19,20,21,22,23/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d2;;;s1s4;s2d4;d5;s3d6;s8;s7;s8;;;;s13s14s15;t1;s5d11;d10s11;s10;s12s20;d12;s9s15;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;s21;/rC:-4.3337,-1.5161,0;-1.729,-3.0149,0;-2.5988,-3.5188,0;-2.5986,-1.5136,0;;-3.4684,-2.0174,0;-1.7333,-2.0149,0;.868,-.5079,0;-3.473,-3.0226,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;-3.3355,-5.5224,0;-4.3341,-6.5238,0;-4.3369,-4.5238,0;-4.3355,-5.5238,0;-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;-1.2953,-3.2637,0;-2.5967,-4.0188,0;-2.5986,-1.0136,0;0,.5,0;-3.3362,-5.0224,0;-3.3348,-6.0224,0;-2.8355,-5.5217,0;-3.8341,-6.5231,0;-4.8341,-6.5245,0;-4.3334,-7.0238,0;-4.8369,-4.5245,0;-3.8369,-4.5231,0;-4.8355,-5.5245,0;1.9803,-2.3018,0;2.9178,-1.0115,0;

Duplicates CHEMBL5196602

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196602.sdf

Formula	C₁₆H₁₅N₅O₂
MW	309.33
InChIKey	WCGNBOGQZBWIQF-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
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	2.5
logP	2.21968
PSA	107.45
MR	85.5734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.26219
PM7_Total_Energy_ev	-3686.88072
PM7_Electronic_Energy_ev	-25476.66496
PM7_Dipole_Debye	0.98172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	336.03
PM7_COSMO_Volue_cubic_ang	360.45
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.338
PM7_Electronigativity_ev	5.338
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.5868887210473313
OPENEYE_Name	2-isobutoxy-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
SMILES	C(#N)c1cc(ccc1OCC(C)C)c2ncc3c(n2)[nH][nH]c3=O
Canonical_SMILES	N#Cc1cc(ccc1OCC(C)C)c1ncc2c(n1)[nH][nH]c2=O
InChI	1/C16H15N5O2/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-18-7-12-15(19-14)20-21-16(12)22/h3-5,7,9H,8H2,1-2H3,(H2,18,19,20,21,22)/f/h20-21H
InChI_3D	1S/C16H15N5O2/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-18-7-12-15(19-14)20-21-16(12)22/h3-5,7,9H,8H2,1-2H3,(H2,18,19,20,21,22)
AuxInfo	1/1/N:13,14,2,3,4,1,5,15,16,7,6,8,9,11,10,12,17,18,19,20,21,22,23/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d2;;;s1s4;s2d4;d5;s3d6;s8;s7;s8;;;;s13s14s15;t1;s5d11;d10s11;s10;s12s20;d12;s9s15;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;s21;/rC:-4.3337,-1.5161,0;-1.729,-3.0149,0;-2.5988,-3.5188,0;-2.5986,-1.5136,0;;-3.4684,-2.0174,0;-1.7333,-2.0149,0;.868,-.5079,0;-3.473,-3.0226,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;-3.3355,-5.5224,0;-4.3341,-6.5238,0;-4.3369,-4.5238,0;-4.3355,-5.5238,0;-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;-1.2953,-3.2637,0;-2.5967,-4.0188,0;-2.5986,-1.0136,0;0,.5,0;-3.3362,-5.0224,0;-3.3348,-6.0224,0;-2.8355,-5.5217,0;-3.8341,-6.5231,0;-4.8341,-6.5245,0;-4.3334,-7.0238,0;-4.8369,-4.5245,0;-3.8369,-4.5231,0;-4.8355,-5.5245,0;1.9803,-2.3018,0;2.9178,-1.0115,0;
Duplicates	CHEMBL5196602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196602.sdf