CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198607 (2541530)

Formula C₁₇H₁₈N₈O

MW 350.38

InChIKey ZVMGBNKFOGMBIX-JYJKRXKFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.8947

PSA 116.43

MR 98.6238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.10511

PM7_Total_Energy_ev -4112.86789

PM7_Electronic_Energy_ev -31130.37823

PM7_Dipole_Debye 5.69191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 374.84

PM7_COSMO_Volue_cubic_ang 401.26

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.3596380790611486

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

SMILES c1cc(ccc1CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C)OC

Canonical_SMILES COc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2

InChI 1/C17H18N8O/c1-10-7-14(24-23-10)20-15-13-9-19-25-16(13)22-17(21-15)18-8-11-3-5-12(26-2)6-4-11/h3-7,9H,8H2,1-2H3,(H4,18,19,20,21,22,23,24,25)/f/h18,20,23,25H

InChI_3D 1S/C17H18N8O/c1-10-7-14(24-23-10)20-15-13-9-19-25-16(13)22-17(21-15)18-8-11-3-5-12(26-2)6-4-11/h3-7,9H,8H2,1-2H3,(H4,18,19,20,21,22,23,24,25)

AuxInfo 1/1/N:15,16,1,2,3,4,5,17,6,10,8,9,7,12,13,11,14,25,18,24,20,19,22,21,23,26/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;s10;;s8;d6;s11d14;d13s14;d12;s10s21;s11s18;s12s13;s14s17;s9s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;s24;s25;/rC:-.8623,-4.5112,0;-2.5973,-4.5136,0;-.8609,-5.5164,0;-2.5959,-5.5188,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7277,-6.0253,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;-.8596,-7.5241,0;-1.7319,-3.0149,0;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;0,1,0;-1.7333,-2.0149,0;-1.7263,-7.0253,0;-.43,-4.26,0;-3.0303,-4.2636,0;-.4268,-5.7645,0;-3.0293,-5.7682,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-.6102,-7.0907,0;-.4262,-7.7735,0;-1.109,-7.9575,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.9476,1.7861,0;1.9803,-2.3018,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5198607

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198607.sdf

Formula	C₁₇H₁₈N₈O
MW	350.38
InChIKey	ZVMGBNKFOGMBIX-JYJKRXKFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.8947
PSA	116.43
MR	98.6238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.10511
PM7_Total_Energy_ev	-4112.86789
PM7_Electronic_Energy_ev	-31130.37823
PM7_Dipole_Debye	5.69191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	374.84
PM7_COSMO_Volue_cubic_ang	401.26
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.3596380790611486
OPENEYE_Name	~{N}6-[(4-methoxyphenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C)OC
Canonical_SMILES	COc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2
InChI	1/C17H18N8O/c1-10-7-14(24-23-10)20-15-13-9-19-25-16(13)22-17(21-15)18-8-11-3-5-12(26-2)6-4-11/h3-7,9H,8H2,1-2H3,(H4,18,19,20,21,22,23,24,25)/f/h18,20,23,25H
InChI_3D	1S/C17H18N8O/c1-10-7-14(24-23-10)20-15-13-9-19-25-16(13)22-17(21-15)18-8-11-3-5-12(26-2)6-4-11/h3-7,9H,8H2,1-2H3,(H4,18,19,20,21,22,23,24,25)
AuxInfo	1/1/N:15,16,1,2,3,4,5,17,6,10,8,9,7,12,13,11,14,25,18,24,20,19,22,21,23,26/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;s10;;s8;d6;s11d14;d13s14;d12;s10s21;s11s18;s12s13;s14s17;s9s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;s24;s25;/rC:-.8623,-4.5112,0;-2.5973,-4.5136,0;-.8609,-5.5164,0;-2.5959,-5.5188,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7277,-6.0253,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;-.8596,-7.5241,0;-1.7319,-3.0149,0;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;0,1,0;-1.7333,-2.0149,0;-1.7263,-7.0253,0;-.43,-4.26,0;-3.0303,-4.2636,0;-.4268,-5.7645,0;-3.0293,-5.7682,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-.6102,-7.0907,0;-.4262,-7.7735,0;-1.109,-7.9575,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.9476,1.7861,0;1.9803,-2.3018,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5198607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198607.sdf