CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196781_p0 (2539608)

Formula C₂₂H₂₃N₅O₃

MW 405.46

InChIKey MUOWIESEBCJGBI-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.6263

PSA 107.31

MR 116.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.08831

PM7_Total_Energy_ev -4826.32842

PM7_Electronic_Energy_ev -40210.52471

PM7_Dipole_Debye 1.78184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 422.93

PM7_COSMO_Volue_cubic_ang 478.83

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 2.796552826470988

OPENEYE_Name 5-(aminomethyl)-3-phenyl-~{N}-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazolo[3,4-c]pyridin-7-amine

SMILES c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)CN

Canonical_SMILES NCc1nc(Nc2cc(OC)c(c(c2)OC)OC)c2c(c1)c(n[nH]2)c1ccccc1

InChI 1/C22H23N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,12,23H2,1-3H3,(H,24,25)(H,26,27)/f/h24,27H

InChI_3D 1S/C22H23N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,12,23H2,1-3H3,(H,24,25)(H,26,27)

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,22,10,12,17,9,13,14,16,11,15,18,26,27,24,23,25,28,29,30/E:(1,2)(5,6)(7,8)(10,11)(17,18)(28,29)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;s9;d7s8;s7;d8;d13s14;s9s10;s6;d11;;;;s17;d16;d17s18;s11s23;s22;s12s18;s13s19;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s26;s27;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;1.736,0,0;3.0029,1.262,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5053,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;2.6938,.311,0;;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-.8675,.4975,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;-1.735,.995,0;.8674,-2.5037,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;3.7787,3.6495,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;.2512,-5.5697,0;-.2467,-6.4369,0;.4359,-6.2522,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-3.2176,-3.4301,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;-1.1162,.0637,0;-.6187,.9312,0;2.8483,-1.7939,0;-2.1672,.7437,0;-1.7364,1.495,0;1.3003,-2.7539,0;

Duplicates CHEMBL5196781_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p0.sdf

Formula	C₂₂H₂₃N₅O₃
MW	405.46
InChIKey	MUOWIESEBCJGBI-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.6263
PSA	107.31
MR	116.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.08831
PM7_Total_Energy_ev	-4826.32842
PM7_Electronic_Energy_ev	-40210.52471
PM7_Dipole_Debye	1.78184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	422.93
PM7_COSMO_Volue_cubic_ang	478.83
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	2.796552826470988
OPENEYE_Name	5-(aminomethyl)-3-phenyl-~{N}-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazolo[3,4-c]pyridin-7-amine
SMILES	c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)CN
Canonical_SMILES	NCc1nc(Nc2cc(OC)c(c(c2)OC)OC)c2c(c1)c(n[nH]2)c1ccccc1
InChI	1/C22H23N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,12,23H2,1-3H3,(H,24,25)(H,26,27)/f/h24,27H
InChI_3D	1S/C22H23N5O3/c1-28-17-10-14(11-18(29-2)21(17)30-3)24-22-20-16(9-15(12-23)25-22)19(26-27-20)13-7-5-4-6-8-13/h4-11H,12,23H2,1-3H3,(H,24,25)(H,26,27)
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,22,10,12,17,9,13,14,16,11,15,18,26,27,24,23,25,28,29,30/E:(1,2)(5,6)(7,8)(10,11)(17,18)(28,29)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;s9;d7s8;s7;d8;d13s14;s9s10;s6;d11;;;;s17;d16;d17s18;s11s23;s22;s12s18;s13s19;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s26;s27;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;1.736,0,0;3.0029,1.262,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5053,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;2.6938,.311,0;;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-.8675,.4975,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;-1.735,.995,0;.8674,-2.5037,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;3.7787,3.6495,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;.2512,-5.5697,0;-.2467,-6.4369,0;.4359,-6.2522,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-3.2176,-3.4301,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;-1.1162,.0637,0;-.6187,.9312,0;2.8483,-1.7939,0;-2.1672,.7437,0;-1.7364,1.495,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5196781_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196781_p0.sdf