CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197177 (2540034)

Formula C₁₅H₁₃N₅O₂

MW 295.3

InChIKey LBJXVRNULAGYQQ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

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 2.29

logP 1.97208

PSA 107.45

MR 80.7664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.94605

PM7_Total_Energy_ev -3536.97335

PM7_Electronic_Energy_ev -23896.93236

PM7_Dipole_Debye 1.71125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 314.07

PM7_COSMO_Volue_cubic_ang 339.36

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.7164597919837647

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

SMILES C(#N)c1cc(ccc1OC(C)C)c2ncc3c(n2)[nH][nH]c3=O

Canonical_SMILES N#Cc1cc(ccc1OC(C)C)c1ncc2c(n1)[nH][nH]c2=O

InChI 1/C15H13N5O2/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11-14(18-13)19-20-15(11)21/h3-5,7-8H,1-2H3,(H2,17,18,19,20,21)/f/h19-20H

InChI_3D 1S/C15H13N5O2/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11-14(18-13)19-20-15(11)21/h3-5,7-8H,1-2H3,(H2,17,18,19,20,21)

AuxInfo 1/1/N:13,14,2,3,4,1,5,15,7,6,8,9,11,10,12,16,17,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;;;s1s4;s2d4;d5;s3d6;s8;s7;s8;;;s13s14;t1;s5d11;d10s11;s10;s12s19;d12;s9s15;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s19;s20;/rC:-4.9826,-1.1401,0;-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;-5.7038,-3.8917,0;-4.7062,-2.1583,0;-5.205,-3.025,0;-5.8479,-.6387,0;-.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;-6.1372,-3.6423,0;-5.2704,-4.1411,0;-5.9532,-4.3251,0;-4.2729,-2.4076,0;-5.1396,-1.9089,0;-4.4568,-1.7249,0;-5.6384,-2.7756,0;1.9803,-2.3018,0;2.9178,-1.0115,0;

Duplicates CHEMBL5197177

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197177.sdf

Formula	C₁₅H₁₃N₅O₂
MW	295.3
InChIKey	LBJXVRNULAGYQQ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
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	2.29
logP	1.97208
PSA	107.45
MR	80.7664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.94605
PM7_Total_Energy_ev	-3536.97335
PM7_Electronic_Energy_ev	-23896.93236
PM7_Dipole_Debye	1.71125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	314.07
PM7_COSMO_Volue_cubic_ang	339.36
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.7164597919837647
OPENEYE_Name	2-isopropoxy-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
SMILES	C(#N)c1cc(ccc1OC(C)C)c2ncc3c(n2)[nH][nH]c3=O
Canonical_SMILES	N#Cc1cc(ccc1OC(C)C)c1ncc2c(n1)[nH][nH]c2=O
InChI	1/C15H13N5O2/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11-14(18-13)19-20-15(11)21/h3-5,7-8H,1-2H3,(H2,17,18,19,20,21)/f/h19-20H
InChI_3D	1S/C15H13N5O2/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11-14(18-13)19-20-15(11)21/h3-5,7-8H,1-2H3,(H2,17,18,19,20,21)
AuxInfo	1/1/N:13,14,2,3,4,1,5,15,7,6,8,9,11,10,12,16,17,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;;;s1s4;s2d4;d5;s3d6;s8;s7;s8;;;s13s14;t1;s5d11;d10s11;s10;s12s19;d12;s9s15;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s19;s20;/rC:-4.9826,-1.1401,0;-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;-5.7038,-3.8917,0;-4.7062,-2.1583,0;-5.205,-3.025,0;-5.8479,-.6387,0;-.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;-6.1372,-3.6423,0;-5.2704,-4.1411,0;-5.9532,-4.3251,0;-4.2729,-2.4076,0;-5.1396,-1.9089,0;-4.4568,-1.7249,0;-5.6384,-2.7756,0;1.9803,-2.3018,0;2.9178,-1.0115,0;
Duplicates	CHEMBL5197177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197177.sdf