CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192817 (2535257)

Formula C₁₅H₁₄N₈

MW 306.33

InChIKey QYIWKSPUXGEQAW-NARBNVOZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.0176

PSA 107.2

MR 87.8828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.65631

PM7_Total_Energy_ev -3517.9372

PM7_Electronic_Energy_ev -25732.19172

PM7_Dipole_Debye 4.91383

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 320.54

PM7_COSMO_Volue_cubic_ang 346.65

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.6845011721802554

OPENEYE_Name ~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}6-phenyl-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine

SMILES c1ccc(cc1)Nc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C

Canonical_SMILES Cc1[nH]nc(c1)Nc1nc(Nc2ccccc2)nc2c1cn[nH]2

InChI 1/C15H14N8/c1-9-7-12(22-21-9)18-13-11-8-16-23-14(11)20-15(19-13)17-10-5-3-2-4-6-10/h2-8H,1H3,(H4,16,17,18,19,20,21,22,23)/f/h17-18,21,23H

InChI_3D 1S/C15H14N8/c1-9-7-12(22-21-9)18-13-11-8-16-23-14(11)20-15(19-13)17-10-5-3-2-4-6-10/h2-8H,1H3,(H4,16,17,18,19,20,21,22,23)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,10,9,8,12,13,11,14,16,22,23,18,17,20,19,21/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;d4s5;d6;d8;s6;s8;;s10;d7;s11d14;d13s14;d12;s10s19;s11s16;s9s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s20;s21;s22;s23;/rC:-4.3425,-.5134,0;-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-2.6,-1.5161,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-4.7759,-.264,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.9476,1.7861,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;.433,1.25,0;

Duplicates CHEMBL5192817

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192817.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192817.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192817.sdf

Formula	C₁₅H₁₄N₈
MW	306.33
InChIKey	QYIWKSPUXGEQAW-NARBNVOZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.0176
PSA	107.2
MR	87.8828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.65631
PM7_Total_Energy_ev	-3517.9372
PM7_Electronic_Energy_ev	-25732.19172
PM7_Dipole_Debye	4.91383
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	320.54
PM7_COSMO_Volue_cubic_ang	346.65
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.6845011721802554
OPENEYE_Name	~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}6-phenyl-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1ccc(cc1)Nc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C
Canonical_SMILES	Cc1[nH]nc(c1)Nc1nc(Nc2ccccc2)nc2c1cn[nH]2
InChI	1/C15H14N8/c1-9-7-12(22-21-9)18-13-11-8-16-23-14(11)20-15(19-13)17-10-5-3-2-4-6-10/h2-8H,1H3,(H4,16,17,18,19,20,21,22,23)/f/h17-18,21,23H
InChI_3D	1S/C15H14N8/c1-9-7-12(22-21-9)18-13-11-8-16-23-14(11)20-15(19-13)17-10-5-3-2-4-6-10/h2-8H,1H3,(H4,16,17,18,19,20,21,22,23)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,10,9,8,12,13,11,14,16,22,23,18,17,20,19,21/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;d4s5;d6;d8;s6;s8;;s10;d7;s11d14;d13s14;d12;s10s19;s11s16;s9s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s20;s21;s22;s23;/rC:-4.3425,-.5134,0;-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-2.6,-1.5161,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-4.7759,-.264,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.9476,1.7861,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;.433,1.25,0;
Duplicates	CHEMBL5192817
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192817.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192817.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192817.sdf