CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188269 (2530236)

Formula C₁₈H₁₈N₆O

MW 334.38

InChIKey MGPIBYPQNPPXEX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.4379

PSA 69.27

MR 96.3127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.16216

PM7_Total_Energy_ev -3862.99611

PM7_Electronic_Energy_ev -30304.81527

PM7_Dipole_Debye 2.54626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.117

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 348.02

PM7_COSMO_Volue_cubic_ang 404.83

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.117

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.5854708881137642

OPENEYE_Name ~{N}-(1-ethylpyrazol-4-yl)-3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine

SMILES c1cc(ccc1c2cnn3c2nc(cc3)Nc4cnn(c4)CC)OC

Canonical_SMILES COc1ccc(cc1)c1cnn2c1nc(cc2)Nc1cnn(c1)CC

InChI 1/C18H18N6O/c1-3-23-12-14(10-19-23)21-17-8-9-24-18(22-17)16(11-20-24)13-4-6-15(25-2)7-5-13/h4-12H,3H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H18N6O/c1-3-23-12-14(10-19-23)21-17-8-9-24-18(22-17)16(11-20-24)13-4-6-15(25-2)7-5-13/h4-12H,3H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:16,17,18,1,2,3,4,13,14,6,5,7,8,10,11,9,15,12,20,19,24,21,22,23,25/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s5s8;s6d7;s3d4;d9;;d13;s13;;;s16;d5;d6;s12d15;s7s18s20;s12s14s19;s10s15;s11s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s24;/rC:2.3314,-3.0107,0;3.9815,-2.4746,0;2.642,-3.9667,0;4.2921,-3.4306,0;3.2858,-.5036,0;-1.6713,-3.097,0;-.0536,-3.0956,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-.8639,-2.507,0;3.6239,-4.1815,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;.8172,-5.6652,0;3.2637,-5.8757,0;.2282,-4.8571,0;2.6938,.311,0;-1.3653,-4.0494,0;.868,-1.5037,0;-.3608,-4.0489,0;1.736,0,0;-.8653,-1.507,0;3.9329,-5.1326,0;1.8425,-2.906,0;4.3156,-2.1026,0;2.3063,-4.3372,0;4.7815,-3.5332,0;3.7858,-.5036,0;-2.1468,-2.9423,0;.4217,-2.9405,0;-.4337,.2487,0;.868,1.0079,0;.4132,-5.9597,0;1.2213,-5.3707,0;1.1117,-6.0693,0;3.6353,-6.2103,0;2.9291,-6.2472,0;2.8922,-5.5411,0;.6323,-4.5626,0;-.1758,-5.1516,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5188269

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188269.sdf

Formula	C₁₈H₁₈N₆O
MW	334.38
InChIKey	MGPIBYPQNPPXEX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.4379
PSA	69.27
MR	96.3127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.16216
PM7_Total_Energy_ev	-3862.99611
PM7_Electronic_Energy_ev	-30304.81527
PM7_Dipole_Debye	2.54626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.117
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	348.02
PM7_COSMO_Volue_cubic_ang	404.83
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.117
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.5854708881137642
OPENEYE_Name	~{N}-(1-ethylpyrazol-4-yl)-3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILES	c1cc(ccc1c2cnn3c2nc(cc3)Nc4cnn(c4)CC)OC
Canonical_SMILES	COc1ccc(cc1)c1cnn2c1nc(cc2)Nc1cnn(c1)CC
InChI	1/C18H18N6O/c1-3-23-12-14(10-19-23)21-17-8-9-24-18(22-17)16(11-20-24)13-4-6-15(25-2)7-5-13/h4-12H,3H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H18N6O/c1-3-23-12-14(10-19-23)21-17-8-9-24-18(22-17)16(11-20-24)13-4-6-15(25-2)7-5-13/h4-12H,3H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:16,17,18,1,2,3,4,13,14,6,5,7,8,10,11,9,15,12,20,19,24,21,22,23,25/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s5s8;s6d7;s3d4;d9;;d13;s13;;;s16;d5;d6;s12d15;s7s18s20;s12s14s19;s10s15;s11s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s24;/rC:2.3314,-3.0107,0;3.9815,-2.4746,0;2.642,-3.9667,0;4.2921,-3.4306,0;3.2858,-.5036,0;-1.6713,-3.097,0;-.0536,-3.0956,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-.8639,-2.507,0;3.6239,-4.1815,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;.8172,-5.6652,0;3.2637,-5.8757,0;.2282,-4.8571,0;2.6938,.311,0;-1.3653,-4.0494,0;.868,-1.5037,0;-.3608,-4.0489,0;1.736,0,0;-.8653,-1.507,0;3.9329,-5.1326,0;1.8425,-2.906,0;4.3156,-2.1026,0;2.3063,-4.3372,0;4.7815,-3.5332,0;3.7858,-.5036,0;-2.1468,-2.9423,0;.4217,-2.9405,0;-.4337,.2487,0;.868,1.0079,0;.4132,-5.9597,0;1.2213,-5.3707,0;1.1117,-6.0693,0;3.6353,-6.2103,0;2.9291,-6.2472,0;2.8922,-5.5411,0;.6323,-4.5626,0;-.1758,-5.1516,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5188269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188269.sdf